PDB-9hay: F420-dependent glucose-6-phosphate dehydrogenase with glucose-6-p...

Basic information

• Entry: Database: PDB / ID: 9hay
• Title: F420-dependent glucose-6-phosphate dehydrogenase with glucose-6-phosphate
• Components: Luciferase family protein
• Keywords: OXIDOREDUCTASE / glucose dehydrogenase / F420 / glucose-6-phosphate

Function / homology

Function:

oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen

Domain/homology:

F420-dependent glucose-6-phosphate dehydrogenase-related / : / Luciferase-like domain / Luciferase-like monooxygenase / Luciferase-like domain superfamily

Component:

6-O-phosphono-beta-D-glucopyranose / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Luciferase family protein

• Biological species: Thermomicrobium roseum DSM 5159 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.393 Å
• Authors: Palm, G.J. / Berndt, L. / Lammers, M.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: To Be Published; Title: Discovery of a coenzyme F420-dependent glucose-6-phosphate dehydrogenase from Thermomicrobium roseum; Authors: Last, D. / Hasan, M. / Hemmann, J.T. / Kroeber, T.D.U. / Palm, G.J. / Lammers, M. / Lackner, G.

History

Deposition	Nov 5, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 19, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Luciferase family protein

B: Luciferase family protein

C: Luciferase family protein

D: Luciferase family protein

E: Luciferase family protein

F: Luciferase family protein

G: Luciferase family protein

H: Luciferase family protein

I: Luciferase family protein

J: Luciferase family protein

K: Luciferase family protein

L: Luciferase family protein

M: Luciferase family protein

N: Luciferase family protein

O: Luciferase family protein

P: Luciferase family protein

Q: Luciferase family protein

R: Luciferase family protein

hetero molecules

Summary:

• 767 kDa, 18 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	766,792	41
Polymers	761,491	18
Non-polymers	5,301	23
Water	32,193	1787

1

A: Luciferase family protein

B: Luciferase family protein

C: Luciferase family protein

D: Luciferase family protein

E: Luciferase family protein

F: Luciferase family protein

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration, point group 32 (Hermann-Maugin)
• 255 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,391	12
Polymers	253,830	6
Non-polymers	1,561	6
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

G: Luciferase family protein

H: Luciferase family protein

I: Luciferase family protein

J: Luciferase family protein

K: Luciferase family protein

L: Luciferase family protein

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration, point group 32 (Hermann-Maugin)
• 256 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,691	14
Polymers	253,830	6
Non-polymers	1,861	8
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

M: Luciferase family protein

N: Luciferase family protein

O: Luciferase family protein

P: Luciferase family protein

Q: Luciferase family protein

R: Luciferase family protein

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration, point group 32 (Hermann-Maugin)
• 256 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,709	15
Polymers	253,830	6
Non-polymers	1,879	9
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	199.754, 372.948, 104.177
Angle α, β, γ (deg.)	90, 90, 90
Int Tables number	18
Space group name H-M	P21212

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	A
3	2	A
4	2	A
5	3	A
6	3	A
7	4	A
8	4	A
9	5	A
10	5	A
11	6	A
12	6	A
13	7	A
14	7	A
15	8	A
16	8	A
17	9	A
18	9	A
19	10	A
20	10	A
21	11	A
22	11	A
23	12	A
24	12	A
25	13	A
26	13	A
27	14	A
28	14	A
29	15	A
30	15	A
31	16	A
32	16	A
33	17	A
34	17	A
35	18	A
36	18	A
37	19	A
38	19	A
39	20	A
40	20	A
41	21	A
42	21	A
43	22	A
44	22	A
45	23	A
46	23	A
47	24	A
48	24	A
49	25	A
50	25	A
51	26	A
52	26	A
53	27	A
54	27	A
55	28	A
56	28	A
57	29	A
58	29	A
59	30	A
60	30	A
61	31	A
62	31	A
63	32	A
64	32	A
65	33	A
66	33	A
67	34	A
68	34	A
69	35	A
70	35	A
71	36	A
72	36	A
73	37	A
74	37	A
75	38	A
76	38	A
77	39	A
78	39	A
79	40	A
80	40	A
81	41	A
82	41	A
83	42	A
84	42	A
85	43	A
86	43	A
87	44	A
88	44	A
89	45	A
90	45	A
91	46	A
92	46	A
93	47	A
94	47	A
95	48	A
96	48	A
97	49	A
98	49	A
99	50	A
100	50	A
101	51	A
102	51	A
103	52	A
104	52	A
105	53	A
106	53	A
107	54	A
108	54	A
109	55	A
110	55	A
111	56	A
112	56	A
113	57	A
114	57	A
115	58	A
116	58	A
117	59	A
118	59	A
119	60	A
120	60	A
121	61	A
122	61	A
123	62	A
124	62	A
125	63	A
126	63	A
127	64	A
128	64	A
129	65	A
130	65	A
131	66	A
132	66	A
133	67	A
134	67	A
135	68	A
136	68	A
137	69	A
138	69	A
139	70	A
140	70	A
141	71	A
142	71	A
143	72	A
144	72	A
145	73	A
146	73	A
147	74	A
148	74	A
149	75	A
150	75	A
151	76	A
152	76	A
153	77	A
154	77	A
155	78	A
156	78	A
157	79	A
158	79	A
159	80	A
160	80	A
161	81	A
162	81	A
163	82	A
164	82	A
165	83	A
166	83	A
167	84	A
168	84	A
169	85	A
170	85	A
171	86	A
172	86	A
173	87	A
174	87	A
175	88	A
176	88	A
177	89	A
178	89	A
179	90	A
180	90	A
181	91	A
182	91	A
183	92	A
184	92	A
185	93	A
186	93	A
187	94	A
188	94	A
189	95	A
190	95	A
191	96	A
192	96	A
193	97	A
194	97	A
195	98	A
196	98	A
197	99	A
198	99	A
199	100	A
200	100	A
201	101	A
202	101	A
203	102	A
204	102	A
205	103	A
206	103	A
207	104	A
208	104	A
209	105	A
210	105	A
211	106	A
212	106	A
213	107	A
214	107	A
215	108	A
216	108	A
217	109	A
218	109	A
219	110	A
220	110	A
221	111	A
222	111	A
223	112	A
224	112	A
225	113	A
226	113	A
227	114	A
228	114	A
229	115	A
230	115	A
231	116	A
232	116	A
233	117	A
234	117	A
235	118	A
236	118	A
237	119	A
238	119	A
239	120	A
240	120	A
241	121	A
242	121	A
243	122	A
244	122	A
245	123	A
246	123	A
247	124	A
248	124	A
249	125	A
250	125	A
251	126	A
252	126	A
253	127	A
254	127	A
255	128	A
256	128	A
257	129	A
258	129	A
259	130	A
260	130	A
261	131	A
262	131	A
263	132	A
264	132	A
265	133	A
266	133	A
267	134	A
268	134	A
269	135	A
270	135	A
271	136	A
272	136	A
273	137	A
274	137	A
275	138	A
276	138	A
277	139	A
278	139	A
279	140	A
280	140	A
281	141	A
282	141	A
283	142	A
284	142	A
285	143	A
286	143	A
287	144	A
288	144	A
289	145	A
290	145	A
291	146	A
292	146	A
293	147	A
294	147	A
295	148	A
296	148	A
297	149	A
298	149	A
299	150	A
300	150	A
301	151	A
302	151	A
303	152	A
304	152	A
305	153	A
306	153	A

NCS domain segments:

Beg auth comp-ID: SER / Beg label comp-ID: SER

Dom-ID	Component-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	GLN	GLN	A	A	1 - 336	34 - 369
2	1	1	GLN	GLN	A	A	1 - 336	34 - 369
3	2	2	GLN	GLN	A	A	1 - 336	34 - 369
4	2	2	GLN	GLN	A	A	1 - 336	34 - 369
5	3	3	GLN	GLN	A	A	1 - 336	34 - 369
6	3	3	GLN	GLN	A	A	1 - 336	34 - 369
7	4	4	GLN	GLN	A	A	1 - 336	34 - 369
8	4	4	GLN	GLN	A	A	1 - 336	34 - 369
9	5	5	ALA	ALA	A	A	1 - 337	34 - 370
10	5	5	ALA	ALA	A	A	1 - 337	34 - 370
11	6	6	ALA	ALA	A	A	1 - 337	34 - 370
12	6	6	ALA	ALA	A	A	1 - 337	34 - 370
13	7	7	ALA	ALA	A	A	1 - 337	34 - 370
14	7	7	ALA	ALA	A	A	1 - 337	34 - 370
15	8	8	GLN	GLN	A	A	1 - 336	34 - 369
16	8	8	GLN	GLN	A	A	1 - 336	34 - 369
17	9	9	GLN	GLN	A	A	1 - 336	34 - 369
18	9	9	GLN	GLN	A	A	1 - 336	34 - 369
19	10	10	GLN	GLN	A	A	1 - 336	34 - 369
20	10	10	GLN	GLN	A	A	1 - 336	34 - 369
21	11	11	GLN	GLN	A	A	1 - 336	34 - 369
22	11	11	GLN	GLN	A	A	1 - 336	34 - 369
23	12	12	ALA	ALA	A	A	1 - 337	34 - 370
24	12	12	ALA	ALA	A	A	1 - 337	34 - 370
25	13	13	GLN	GLN	A	A	1 - 336	34 - 369
26	13	13	GLN	GLN	A	A	1 - 336	34 - 369
27	14	14	GLN	GLN	A	A	1 - 336	34 - 369
28	14	14	GLN	GLN	A	A	1 - 336	34 - 369
29	15	15	GLN	GLN	A	A	1 - 336	34 - 369
30	15	15	GLN	GLN	A	A	1 - 336	34 - 369
31	16	16	GLN	GLN	A	A	1 - 336	34 - 369
32	16	16	GLN	GLN	A	A	1 - 336	34 - 369
33	17	17	GLN	GLN	A	A	1 - 336	34 - 369
34	17	17	GLN	GLN	A	A	1 - 336	34 - 369
35	18	18	MET	MET	B	B	1 - 338	34 - 371
36	18	18	MET	MET	B	B	1 - 338	34 - 371
37	19	19	ALA	ALA	A	A	1 - 337	34 - 370
38	19	19	ALA	ALA	A	A	1 - 337	34 - 370
39	20	20	MET	MET	B	B	1 - 338	34 - 371
40	20	20	MET	MET	B	B	1 - 338	34 - 371
41	21	21	GLN	GLN	A	A	1 - 336	34 - 369
42	21	21	GLN	GLN	A	A	1 - 336	34 - 369
43	22	22	GLN	GLN	A	A	1 - 336	34 - 369
44	22	22	GLN	GLN	A	A	1 - 336	34 - 369
45	23	23	GLN	GLN	A	A	1 - 336	34 - 369
46	23	23	GLN	GLN	A	A	1 - 336	34 - 369
47	24	24	MET	MET	B	B	1 - 338	34 - 371
48	24	24	MET	MET	B	B	1 - 338	34 - 371
49	25	25	MET	MET	B	B	1 - 338	34 - 371
50	25	25	MET	MET	B	B	1 - 338	34 - 371
51	26	26	MET	MET	B	B	1 - 338	34 - 371
52	26	26	MET	MET	B	B	1 - 338	34 - 371
53	27	27	MET	MET	B	B	1 - 338	34 - 371
54	27	27	MET	MET	B	B	1 - 338	34 - 371
55	28	28	GLN	GLN	A	A	1 - 336	34 - 369
56	28	28	GLN	GLN	A	A	1 - 336	34 - 369
57	29	29	MET	MET	B	B	1 - 338	34 - 371
58	29	29	MET	MET	B	B	1 - 338	34 - 371
59	30	30	MET	MET	B	B	1 - 338	34 - 371
60	30	30	MET	MET	B	B	1 - 338	34 - 371
61	31	31	MET	MET	B	B	1 - 338	34 - 371
62	31	31	MET	MET	B	B	1 - 338	34 - 371
63	32	32	MET	MET	B	B	1 - 338	34 - 371
64	32	32	MET	MET	B	B	1 - 338	34 - 371
65	33	33	MET	MET	B	B	1 - 338	34 - 371
66	33	33	MET	MET	B	B	1 - 338	34 - 371
67	34	34	ALA	ALA	A	A	1 - 337	34 - 370
68	34	34	ALA	ALA	A	A	1 - 337	34 - 370
69	35	35	MET	MET	B	B	1 - 338	34 - 371
70	35	35	MET	MET	B	B	1 - 338	34 - 371
71	36	36	GLN	GLN	A	A	1 - 336	34 - 369
72	36	36	GLN	GLN	A	A	1 - 336	34 - 369
73	37	37	GLN	GLN	A	A	1 - 336	34 - 369
74	37	37	GLN	GLN	A	A	1 - 336	34 - 369
75	38	38	GLN	GLN	A	A	1 - 336	34 - 369
76	38	38	GLN	GLN	A	A	1 - 336	34 - 369
77	39	39	MET	MET	B	B	1 - 338	34 - 371
78	39	39	MET	MET	B	B	1 - 338	34 - 371
79	40	40	MET	MET	B	B	1 - 338	34 - 371
80	40	40	MET	MET	B	B	1 - 338	34 - 371
81	41	41	MET	MET	B	B	1 - 338	34 - 371
82	41	41	MET	MET	B	B	1 - 338	34 - 371
83	42	42	MET	MET	B	B	1 - 338	34 - 371
84	42	42	MET	MET	B	B	1 - 338	34 - 371
85	43	43	GLN	GLN	A	A	1 - 336	34 - 369
86	43	43	GLN	GLN	A	A	1 - 336	34 - 369
87	44	44	MET	MET	B	B	1 - 338	34 - 371
88	44	44	MET	MET	B	B	1 - 338	34 - 371
89	45	45	MET	MET	B	B	1 - 338	34 - 371
90	45	45	MET	MET	B	B	1 - 338	34 - 371
91	46	46	MET	MET	B	B	1 - 338	34 - 371
92	46	46	MET	MET	B	B	1 - 338	34 - 371
93	47	47	MET	MET	B	B	1 - 338	34 - 371
94	47	47	MET	MET	B	B	1 - 338	34 - 371
95	48	48	MET	MET	B	B	1 - 338	34 - 371
96	48	48	MET	MET	B	B	1 - 338	34 - 371
97	49	49	ALA	ALA	A	A	1 - 337	34 - 370
98	49	49	ALA	ALA	A	A	1 - 337	34 - 370
99	50	50	GLN	GLN	A	A	1 - 336	34 - 369
100	50	50	GLN	GLN	A	A	1 - 336	34 - 369
101	51	51	GLN	GLN	A	A	1 - 336	34 - 369
102	51	51	GLN	GLN	A	A	1 - 336	34 - 369
103	52	52	GLN	GLN	A	A	1 - 336	34 - 369
104	52	52	GLN	GLN	A	A	1 - 336	34 - 369
105	53	53	ALA	ALA	A	A	1 - 337	34 - 370
106	53	53	ALA	ALA	A	A	1 - 337	34 - 370
107	54	54	ALA	ALA	A	A	1 - 337	34 - 370
108	54	54	ALA	ALA	A	A	1 - 337	34 - 370
109	55	55	ALA	ALA	A	A	1 - 337	34 - 370
110	55	55	ALA	ALA	A	A	1 - 337	34 - 370
111	56	56	ALA	ALA	A	A	1 - 337	34 - 370
112	56	56	ALA	ALA	A	A	1 - 337	34 - 370
113	57	57	GLN	GLN	A	A	1 - 336	34 - 369
114	57	57	GLN	GLN	A	A	1 - 336	34 - 369
115	58	58	ALA	ALA	A	A	1 - 337	34 - 370
116	58	58	ALA	ALA	A	A	1 - 337	34 - 370
117	59	59	ALA	ALA	A	A	1 - 337	34 - 370
118	59	59	ALA	ALA	A	A	1 - 337	34 - 370
119	60	60	ALA	ALA	A	A	1 - 337	34 - 370
120	60	60	ALA	ALA	A	A	1 - 337	34 - 370
121	61	61	ALA	ALA	A	A	1 - 337	34 - 370
122	61	61	ALA	ALA	A	A	1 - 337	34 - 370
123	62	62	ALA	ALA	A	A	1 - 337	34 - 370
124	62	62	ALA	ALA	A	A	1 - 337	34 - 370
125	63	63	GLN	GLN	A	A	1 - 336	34 - 369
126	63	63	GLN	GLN	A	A	1 - 336	34 - 369
127	64	64	GLN	GLN	A	A	1 - 336	34 - 369
128	64	64	GLN	GLN	A	A	1 - 336	34 - 369
129	65	65	GLN	GLN	A	A	1 - 336	34 - 369
130	65	65	GLN	GLN	A	A	1 - 336	34 - 369
131	66	66	MET	MET	B	B	1 - 338	34 - 371
132	66	66	MET	MET	B	B	1 - 338	34 - 371
133	67	67	MET	MET	B	B	1 - 338	34 - 371
134	67	67	MET	MET	B	B	1 - 338	34 - 371
135	68	68	MET	MET	B	B	1 - 338	34 - 371
136	68	68	MET	MET	B	B	1 - 338	34 - 371
137	69	69	MET	MET	B	B	1 - 338	34 - 371
138	69	69	MET	MET	B	B	1 - 338	34 - 371
139	70	70	GLN	GLN	A	A	1 - 336	34 - 369
140	70	70	GLN	GLN	A	A	1 - 336	34 - 369
141	71	71	MET	MET	B	B	1 - 338	34 - 371
142	71	71	MET	MET	B	B	1 - 338	34 - 371
143	72	72	MET	MET	B	B	1 - 338	34 - 371
144	72	72	MET	MET	B	B	1 - 338	34 - 371
145	73	73	MET	MET	B	B	1 - 338	34 - 371
146	73	73	MET	MET	B	B	1 - 338	34 - 371
147	74	74	MET	MET	B	B	1 - 338	34 - 371
148	74	74	MET	MET	B	B	1 - 338	34 - 371
149	75	75	MET	MET	B	B	1 - 338	34 - 371
150	75	75	MET	MET	B	B	1 - 338	34 - 371
151	76	76	ALA	ALA	A	A	1 - 337	34 - 370
152	76	76	ALA	ALA	A	A	1 - 337	34 - 370
153	77	77	ALA	ALA	A	A	1 - 337	34 - 370
154	77	77	ALA	ALA	A	A	1 - 337	34 - 370
155	78	78	GLN	GLN	A	A	1 - 336	34 - 369
156	78	78	GLN	GLN	A	A	1 - 336	34 - 369
157	79	79	GLN	GLN	A	A	1 - 336	34 - 369
158	79	79	GLN	GLN	A	A	1 - 336	34 - 369
159	80	80	GLN	GLN	A	A	1 - 336	34 - 369
160	80	80	GLN	GLN	A	A	1 - 336	34 - 369
161	81	81	GLN	GLN	A	A	1 - 336	34 - 369
162	81	81	GLN	GLN	A	A	1 - 336	34 - 369
163	82	82	ALA	ALA	A	A	1 - 337	34 - 370
164	82	82	ALA	ALA	A	A	1 - 337	34 - 370
165	83	83	GLN	GLN	A	A	1 - 336	34 - 369
166	83	83	GLN	GLN	A	A	1 - 336	34 - 369
167	84	84	GLN	GLN	A	A	1 - 336	34 - 369
168	84	84	GLN	GLN	A	A	1 - 336	34 - 369
169	85	85	GLN	GLN	A	A	1 - 336	34 - 369
170	85	85	GLN	GLN	A	A	1 - 336	34 - 369
171	86	86	GLN	GLN	A	A	1 - 336	34 - 369
172	86	86	GLN	GLN	A	A	1 - 336	34 - 369
173	87	87	GLN	GLN	A	A	1 - 336	34 - 369
174	87	87	GLN	GLN	A	A	1 - 336	34 - 369
175	88	88	ALA	ALA	A	A	1 - 337	34 - 370
176	88	88	ALA	ALA	A	A	1 - 337	34 - 370
177	89	89	GLN	GLN	A	A	1 - 336	34 - 369
178	89	89	GLN	GLN	A	A	1 - 336	34 - 369
179	90	90	GLN	GLN	A	A	1 - 336	34 - 369
180	90	90	GLN	GLN	A	A	1 - 336	34 - 369
181	91	91	GLN	GLN	A	A	1 - 336	34 - 369
182	91	91	GLN	GLN	A	A	1 - 336	34 - 369
183	92	92	GLN	GLN	A	A	1 - 336	34 - 369
184	92	92	GLN	GLN	A	A	1 - 336	34 - 369
185	93	93	ALA	ALA	A	A	1 - 337	34 - 370
186	93	93	ALA	ALA	A	A	1 - 337	34 - 370
187	94	94	GLN	GLN	A	A	1 - 336	34 - 369
188	94	94	GLN	GLN	A	A	1 - 336	34 - 369
189	95	95	GLN	GLN	A	A	1 - 336	34 - 369
190	95	95	GLN	GLN	A	A	1 - 336	34 - 369
191	96	96	GLN	GLN	A	A	1 - 336	34 - 369
192	96	96	GLN	GLN	A	A	1 - 336	34 - 369
193	97	97	GLN	GLN	A	A	1 - 336	34 - 369
194	97	97	GLN	GLN	A	A	1 - 336	34 - 369
195	98	98	GLN	GLN	A	A	1 - 336	34 - 369
196	98	98	GLN	GLN	A	A	1 - 336	34 - 369
197	99	99	GLN	GLN	A	A	1 - 336	34 - 369
198	99	99	GLN	GLN	A	A	1 - 336	34 - 369
199	100	100	GLN	GLN	A	A	1 - 336	34 - 369
200	100	100	GLN	GLN	A	A	1 - 336	34 - 369
201	101	101	GLN	GLN	A	A	1 - 336	34 - 369
202	101	101	GLN	GLN	A	A	1 - 336	34 - 369
203	102	102	GLN	GLN	A	A	1 - 336	34 - 369
204	102	102	GLN	GLN	A	A	1 - 336	34 - 369
205	103	103	ALA	ALA	A	A	1 - 337	34 - 370
206	103	103	ALA	ALA	A	A	1 - 337	34 - 370
207	104	104	GLN	GLN	A	A	1 - 336	34 - 369
208	104	104	GLN	GLN	A	A	1 - 336	34 - 369
209	105	105	GLN	GLN	A	A	1 - 336	34 - 369
210	105	105	GLN	GLN	A	A	1 - 336	34 - 369
211	106	106	GLN	GLN	A	A	1 - 336	34 - 369
212	106	106	GLN	GLN	A	A	1 - 336	34 - 369
213	107	107	GLN	GLN	A	A	1 - 336	34 - 369
214	107	107	GLN	GLN	A	A	1 - 336	34 - 369
215	108	108	GLN	GLN	A	A	1 - 336	34 - 369
216	108	108	GLN	GLN	A	A	1 - 336	34 - 369
217	109	109	MET	MET	B	B	1 - 338	34 - 371
218	109	109	MET	MET	B	B	1 - 338	34 - 371
219	110	110	MET	MET	B	B	1 - 338	34 - 371
220	110	110	MET	MET	B	B	1 - 338	34 - 371
221	111	111	MET	MET	B	B	1 - 338	34 - 371
222	111	111	MET	MET	B	B	1 - 338	34 - 371
223	112	112	GLN	GLN	A	A	1 - 336	34 - 369
224	112	112	GLN	GLN	A	A	1 - 336	34 - 369
225	113	113	MET	MET	B	B	1 - 338	34 - 371
226	113	113	MET	MET	B	B	1 - 338	34 - 371
227	114	114	MET	MET	B	B	1 - 338	34 - 371
228	114	114	MET	MET	B	B	1 - 338	34 - 371
229	115	115	MET	MET	B	B	1 - 338	34 - 371
230	115	115	MET	MET	B	B	1 - 338	34 - 371
231	116	116	MET	MET	B	B	1 - 338	34 - 371
232	116	116	MET	MET	B	B	1 - 338	34 - 371
233	117	117	MET	MET	B	B	1 - 338	34 - 371
234	117	117	MET	MET	B	B	1 - 338	34 - 371
235	118	118	MET	MET	B	B	1 - 338	34 - 371
236	118	118	MET	MET	B	B	1 - 338	34 - 371
237	119	119	MET	MET	B	B	1 - 338	34 - 371
238	119	119	MET	MET	B	B	1 - 338	34 - 371
239	120	120	GLN	GLN	A	A	1 - 336	34 - 369
240	120	120	GLN	GLN	A	A	1 - 336	34 - 369
241	121	121	MET	MET	B	B	1 - 338	34 - 371
242	121	121	MET	MET	B	B	1 - 338	34 - 371
243	122	122	MET	MET	B	B	1 - 338	34 - 371
244	122	122	MET	MET	B	B	1 - 338	34 - 371
245	123	123	MET	MET	B	B	1 - 338	34 - 371
246	123	123	MET	MET	B	B	1 - 338	34 - 371
247	124	124	MET	MET	B	B	1 - 338	34 - 371
248	124	124	MET	MET	B	B	1 - 338	34 - 371
249	125	125	MET	MET	B	B	1 - 338	34 - 371
250	125	125	MET	MET	B	B	1 - 338	34 - 371
251	126	126	MET	MET	B	B	1 - 338	34 - 371
252	126	126	MET	MET	B	B	1 - 338	34 - 371
253	127	127	GLN	GLN	A	A	1 - 336	34 - 369
254	127	127	GLN	GLN	A	A	1 - 336	34 - 369
255	128	128	MET	MET	B	B	1 - 338	34 - 371
256	128	128	MET	MET	B	B	1 - 338	34 - 371
257	129	129	MET	MET	B	B	1 - 338	34 - 371
258	129	129	MET	MET	B	B	1 - 338	34 - 371
259	130	130	MET	MET	B	B	1 - 338	34 - 371
260	130	130	MET	MET	B	B	1 - 338	34 - 371
261	131	131	MET	MET	B	B	1 - 338	34 - 371
262	131	131	MET	MET	B	B	1 - 338	34 - 371
263	132	132	MET	MET	B	B	1 - 338	34 - 371
264	132	132	MET	MET	B	B	1 - 338	34 - 371
265	133	133	GLN	GLN	A	A	1 - 336	34 - 369
266	133	133	GLN	GLN	A	A	1 - 336	34 - 369
267	134	134	MET	MET	B	B	1 - 338	34 - 371
268	134	134	MET	MET	B	B	1 - 338	34 - 371
269	135	135	MET	MET	B	B	1 - 338	34 - 371
270	135	135	MET	MET	B	B	1 - 338	34 - 371
271	136	136	MET	MET	B	B	1 - 338	34 - 371
272	136	136	MET	MET	B	B	1 - 338	34 - 371
273	137	137	MET	MET	B	B	1 - 338	34 - 371
274	137	137	MET	MET	B	B	1 - 338	34 - 371
275	138	138	MET	MET	B	B	1 - 338	34 - 371
276	138	138	MET	MET	B	B	1 - 338	34 - 371
277	139	139	GLN	GLN	A	A	1 - 336	34 - 369
278	139	139	GLN	GLN	A	A	1 - 336	34 - 369
279	140	140	GLN	GLN	A	A	1 - 336	34 - 369
280	140	140	GLN	GLN	A	A	1 - 336	34 - 369
281	141	141	GLN	GLN	A	A	1 - 336	34 - 369
282	141	141	GLN	GLN	A	A	1 - 336	34 - 369
283	142	142	GLN	GLN	A	A	1 - 336	34 - 369
284	142	142	GLN	GLN	A	A	1 - 336	34 - 369
285	143	143	GLN	GLN	A	A	1 - 336	34 - 369
286	143	143	GLN	GLN	A	A	1 - 336	34 - 369
287	144	144	MET	MET	B	B	1 - 338	34 - 371
288	144	144	MET	MET	B	B	1 - 338	34 - 371
289	145	145	MET	MET	B	B	1 - 338	34 - 371
290	145	145	MET	MET	B	B	1 - 338	34 - 371
291	146	146	MET	MET	B	B	1 - 338	34 - 371
292	146	146	MET	MET	B	B	1 - 338	34 - 371
293	147	147	MET	MET	B	B	1 - 338	34 - 371
294	147	147	MET	MET	B	B	1 - 338	34 - 371
295	148	148	MET	MET	B	B	1 - 338	34 - 371
296	148	148	MET	MET	B	B	1 - 338	34 - 371
297	149	149	MET	MET	B	B	1 - 338	34 - 371
298	149	149	MET	MET	B	B	1 - 338	34 - 371
299	150	150	MET	MET	B	B	1 - 338	34 - 371
300	150	150	MET	MET	B	B	1 - 338	34 - 371
301	151	151	MET	MET	B	B	1 - 338	34 - 371
302	151	151	MET	MET	B	B	1 - 338	34 - 371
303	152	152	MET	MET	B	B	1 - 338	34 - 371
304	152	152	MET	MET	B	B	1 - 338	34 - 371
305	153	153	MET	MET	B	B	1 - 338	34 - 371
306	153	153	MET	MET	B	B	1 - 338	34 - 371

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92
47	Local NCS retraints between domains: 93 94
48	Local NCS retraints between domains: 95 96
49	Local NCS retraints between domains: 97 98
50	Local NCS retraints between domains: 99 100
51	Local NCS retraints between domains: 101 102
52	Local NCS retraints between domains: 103 104
53	Local NCS retraints between domains: 105 106
54	Local NCS retraints between domains: 107 108
55	Local NCS retraints between domains: 109 110
56	Local NCS retraints between domains: 111 112
57	Local NCS retraints between domains: 113 114
58	Local NCS retraints between domains: 115 116
59	Local NCS retraints between domains: 117 118
60	Local NCS retraints between domains: 119 120
61	Local NCS retraints between domains: 121 122
62	Local NCS retraints between domains: 123 124
63	Local NCS retraints between domains: 125 126
64	Local NCS retraints between domains: 127 128
65	Local NCS retraints between domains: 129 130
66	Local NCS retraints between domains: 131 132
67	Local NCS retraints between domains: 133 134
68	Local NCS retraints between domains: 135 136
69	Local NCS retraints between domains: 137 138
70	Local NCS retraints between domains: 139 140
71	Local NCS retraints between domains: 141 142
72	Local NCS retraints between domains: 143 144
73	Local NCS retraints between domains: 145 146
74	Local NCS retraints between domains: 147 148
75	Local NCS retraints between domains: 149 150
76	Local NCS retraints between domains: 151 152
77	Local NCS retraints between domains: 153 154
78	Local NCS retraints between domains: 155 156
79	Local NCS retraints between domains: 157 158
80	Local NCS retraints between domains: 159 160
81	Local NCS retraints between domains: 161 162
82	Local NCS retraints between domains: 163 164
83	Local NCS retraints between domains: 165 166
84	Local NCS retraints between domains: 167 168
85	Local NCS retraints between domains: 169 170
86	Local NCS retraints between domains: 171 172
87	Local NCS retraints between domains: 173 174
88	Local NCS retraints between domains: 175 176
89	Local NCS retraints between domains: 177 178
90	Local NCS retraints between domains: 179 180
91	Local NCS retraints between domains: 181 182
92	Local NCS retraints between domains: 183 184
93	Local NCS retraints between domains: 185 186
94	Local NCS retraints between domains: 187 188
95	Local NCS retraints between domains: 189 190
96	Local NCS retraints between domains: 191 192
97	Local NCS retraints between domains: 193 194
98	Local NCS retraints between domains: 195 196
99	Local NCS retraints between domains: 197 198
100	Local NCS retraints between domains: 199 200
101	Local NCS retraints between domains: 201 202
102	Local NCS retraints between domains: 203 204
103	Local NCS retraints between domains: 205 206
104	Local NCS retraints between domains: 207 208
105	Local NCS retraints between domains: 209 210
106	Local NCS retraints between domains: 211 212
107	Local NCS retraints between domains: 213 214
108	Local NCS retraints between domains: 215 216
109	Local NCS retraints between domains: 217 218
110	Local NCS retraints between domains: 219 220
111	Local NCS retraints between domains: 221 222
112	Local NCS retraints between domains: 223 224
113	Local NCS retraints between domains: 225 226
114	Local NCS retraints between domains: 227 228
115	Local NCS retraints between domains: 229 230
116	Local NCS retraints between domains: 231 232
117	Local NCS retraints between domains: 233 234
118	Local NCS retraints between domains: 235 236
119	Local NCS retraints between domains: 237 238
120	Local NCS retraints between domains: 239 240
121	Local NCS retraints between domains: 241 242
122	Local NCS retraints between domains: 243 244
123	Local NCS retraints between domains: 245 246
124	Local NCS retraints between domains: 247 248
125	Local NCS retraints between domains: 249 250
126	Local NCS retraints between domains: 251 252
127	Local NCS retraints between domains: 253 254
128	Local NCS retraints between domains: 255 256
129	Local NCS retraints between domains: 257 258
130	Local NCS retraints between domains: 259 260
131	Local NCS retraints between domains: 261 262
132	Local NCS retraints between domains: 263 264
133	Local NCS retraints between domains: 265 266
134	Local NCS retraints between domains: 267 268
135	Local NCS retraints between domains: 269 270
136	Local NCS retraints between domains: 271 272
137	Local NCS retraints between domains: 273 274
138	Local NCS retraints between domains: 275 276
139	Local NCS retraints between domains: 277 278
140	Local NCS retraints between domains: 279 280
141	Local NCS retraints between domains: 281 282
142	Local NCS retraints between domains: 283 284
143	Local NCS retraints between domains: 285 286
144	Local NCS retraints between domains: 287 288
145	Local NCS retraints between domains: 289 290
146	Local NCS retraints between domains: 291 292
147	Local NCS retraints between domains: 293 294
148	Local NCS retraints between domains: 295 296
149	Local NCS retraints between domains: 297 298
150	Local NCS retraints between domains: 299 300
151	Local NCS retraints between domains: 301 302
152	Local NCS retraints between domains: 303 304
153	Local NCS retraints between domains: 305 306

Components

Protein / Sugars , 2 types, 36 molecules A B C D E F G H I J K L M N O P Q R

#1: Protein

A B C D E F G H I J K L M N O P Q R
Luciferase family protein / F420-dependent glucose-6-phosphate dehydrogenase

Details:

Mass: 42305.039 Da / Num. of mol.: 18
Source method: isolated from a genetically manipulated source
Details: Tag: MGSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGS
Source: (gene. exp.) Thermomicrobium roseum DSM 5159 (bacteria)
Gene: trd_A0676 / Plasmid: pTK005 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B9L4G2

#2: Sugar

A-401 B-401 C-401 D-401 E-401 F-401 G-401 H-401 I-401 J-401 K-401 L-401 M-401 N-401 O-401 P-401 Q-401 R-401
ChemComp-BG6 / 6-O-phosphono-beta-D-glucopyranose / BETA-D-GLUCOSE-6-PHOSPHATE / 6-O-phosphono-beta-D-glucose / 6-O-phosphono-D-glucose / 6-O-phosphono-glucose

Details:

Type: D-saccharide, beta linking / Mass: 260.136 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₆H₁₃O₉P / Feature type: SUBJECT OF INVESTIGATION

Identifier:

Identifier	Type	Program
b-D-Glcp6PO3	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0

Non-polymers , 5 types, 1792 molecules

#3: Chemical

J-402 N-402 ChemComp-PEG / DI(HYDROXYETHYL)ETHER

Details:

Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#4: Chemical

K-402 ChemComp-PG4 / TETRAETHYLENE GLYCOL

Details:

Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM

#5: Chemical

O-402 ChemComp-PGE / TRIETHYLENE GLYCOL

Details:

Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄

#6: Chemical

Q-402 ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Details:

Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂

#7: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1787 / Source method: isolated from a natural source / Formula: H₂O

Details

• Has ligand of interest: Y
• Has protein modification: N

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.6 ų/Da / Density % sol: 52 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.2 M NH4F, 20% PEG3350

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 20, 2021 / Details: mirror Si111
• Radiation: Monochromator: mirror Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9184 Å / Relative weight: 1
• Reflection: Resolution: 2.39→50 Å / Num. obs: 303455 / % possible obs: 99.2 % / Redundancy: 11.8 % / B_iso Wilson estimate: 45 Ų / R_sym value: 0.154 / Net I/σ(I): 14.6
• Reflection shell: Resolution: 2.39→2.46 Å / Mean I/σ(I) obs: 2.3 / Num. unique obs: 46672 / R_sym value: 1.082 / % possible all: 95.3

Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
XDS	Feb 5, 2021	data reduction
XDS	Feb 5, 2021	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.393→49.988 Å / Cor.coef. F_o:F_c: 0.958 / Cor.coef. F_o:F_c free: 0.95 / WR_factor R_free: 0.17 / WR_factor R_work: 0.155 / SU B: 13.363 / SU ML: 0.15 / Average fsc free: 0.9723 / Average fsc work: 0.9775 / Cross valid method: FREE R-VALUE / ESU R: 0.325 / ESU R Free: 0.195
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.1909	15389	5.073 %
Rwork	0.1732	287985	-
all	0.174	-	-
obs	-	303374	99.212 %

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 46.268 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	1.694 Å2	-0 Å2	0 Å2
2-	-	0.868 Å2	-0 Å2
3-	-	-	-2.562 Å2

Refinement step

Cycle: LAST / Resolution: 2.393→49.988 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	48209	0	329	1787	50325

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.012	50222
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	46739
X-RAY DIFFRACTION	r_angle_refined_deg	1.535	1.83	68292
X-RAY DIFFRACTION	r_angle_other_deg	0.54	1.752	107372
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.608	5	6150
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	8.811	5	470
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.562	10	7867
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	15.245	10	2442
X-RAY DIFFRACTION	r_chiral_restr	0.07	0.2	7114
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	61016
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	12436
X-RAY DIFFRACTION	r_nbd_refined	0.209	0.2	9745
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.187	0.2	41663
X-RAY DIFFRACTION	r_nbtor_refined	0.182	0.2	23657
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.08	0.2	25541
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.142	0.2	1908
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.038	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.292	0.2	61
X-RAY DIFFRACTION	r_nbd_other	0.288	0.2	213
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.179	0.2	43
X-RAY DIFFRACTION	r_mcbond_it	1.957	2.511	24412
X-RAY DIFFRACTION	r_mcbond_other	1.957	2.512	24413
X-RAY DIFFRACTION	r_mcangle_it	2.997	4.507	30513
X-RAY DIFFRACTION	r_mcangle_other	2.997	4.507	30514
X-RAY DIFFRACTION	r_scbond_it	2.959	2.852	25810
X-RAY DIFFRACTION	r_scbond_other	2.959	2.853	25807
X-RAY DIFFRACTION	r_scangle_it	4.672	5.068	37741
X-RAY DIFFRACTION	r_scangle_other	4.672	5.068	37742
X-RAY DIFFRACTION	r_lrange_it	6.49	25.009	54656
X-RAY DIFFRACTION	r_lrange_other	6.489	24.807	54382
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.044	0.05	11545
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.043	0.05	11533
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.038	0.05	11549
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.039	0.05	11564
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.04	0.05	11581
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.053	0.05	11527
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.05	0.05	11487
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.043	0.05	11524
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.039	0.05	11559
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.042	0.05	11563
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.041	0.05	11536
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.046	0.05	11464
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.042	0.05	11561
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.048	0.05	11546
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.042	0.05	11545
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.038	0.05	11538
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.04	0.05	11544
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.043	0.05	11514
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.045	0.05	11472
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.041	0.05	11549
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.04	0.05	11491
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.05	0.05	11508
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.054	0.05	11425
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.041	0.05	11548
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.044	0.05	11549
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.044	0.05	11552
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.049	0.05	11473
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.045	0.05	11446
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.038	0.05	11535
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.049	0.05	11505
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.044	0.05	11571
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.043	0.05	11495
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.044	0.05	11528
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.042	0.05	11481
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.043	0.05	11510
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.042	0.05	11461
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.047	0.05	11470
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.045	0.05	11446
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.041	0.05	11509
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.041	0.05	11549
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.04	0.05	11526
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.049	0.05	11426
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.045	0.05	11432
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.037	0.05	11501
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.05	0.05	11435
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.043	0.05	11537
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.042	0.05	11491
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.046	0.05	11469
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.039	0.05	11507
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.042	0.05	11471
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.052	0.05	11413
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.049	0.05	11388
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.039	0.05	11542
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.042	0.05	11484
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.04	0.05	11516
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.049	0.05	11438
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.045	0.05	11379
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.042	0.05	11498
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.049	0.05	11441
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.045	0.05	11470
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.043	0.05	11467
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.037	0.05	11548
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.042	0.05	11544
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.048	0.05	11494
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.05	0.05	11414
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.039	0.05	11530
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.044	0.05	11535
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.041	0.05	11578
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.048	0.05	11501
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.044	0.05	11424
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.04	0.05	11594
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.048	0.05	11513
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.044	0.05	11565
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.042	0.05	11537
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.042	0.05	11563
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.044	0.05	11508
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.047	0.05	11442
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.041	0.05	11453
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.037	0.05	11485
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.032	0.05	11515
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.042	0.05	11437
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.041	0.05	11451
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.028	0.05	11562
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.043	0.05	11456
X-RAY DIFFRACTION	r_ncsr_local_group_85	0.037	0.05	11493
X-RAY DIFFRACTION	r_ncsr_local_group_86	0.032	0.05	11487
X-RAY DIFFRACTION	r_ncsr_local_group_87	0.039	0.05	11489
X-RAY DIFFRACTION	r_ncsr_local_group_88	0.043	0.05	11442
X-RAY DIFFRACTION	r_ncsr_local_group_89	0.044	0.05	11434
X-RAY DIFFRACTION	r_ncsr_local_group_90	0.049	0.05	11443
X-RAY DIFFRACTION	r_ncsr_local_group_91	0.045	0.05	11455
X-RAY DIFFRACTION	r_ncsr_local_group_92	0.054	0.05	11372
X-RAY DIFFRACTION	r_ncsr_local_group_93	0.046	0.05	11446
X-RAY DIFFRACTION	r_ncsr_local_group_94	0.041	0.05	11494
X-RAY DIFFRACTION	r_ncsr_local_group_95	0.053	0.05	11385
X-RAY DIFFRACTION	r_ncsr_local_group_96	0.04	0.05	11493
X-RAY DIFFRACTION	r_ncsr_local_group_97	0.046	0.05	11398
X-RAY DIFFRACTION	r_ncsr_local_group_98	0.05	0.05	11418
X-RAY DIFFRACTION	r_ncsr_local_group_99	0.047	0.05	11442
X-RAY DIFFRACTION	r_ncsr_local_group_100	0.051	0.05	11496
X-RAY DIFFRACTION	r_ncsr_local_group_101	0.05	0.05	11432
X-RAY DIFFRACTION	r_ncsr_local_group_102	0.057	0.05	11375
X-RAY DIFFRACTION	r_ncsr_local_group_103	0.046	0.05	11546
X-RAY DIFFRACTION	r_ncsr_local_group_104	0.046	0.05	11471
X-RAY DIFFRACTION	r_ncsr_local_group_105	0.057	0.05	11382
X-RAY DIFFRACTION	r_ncsr_local_group_106	0.05	0.05	11469
X-RAY DIFFRACTION	r_ncsr_local_group_107	0.051	0.05	11402
X-RAY DIFFRACTION	r_ncsr_local_group_108	0.054	0.05	11422
X-RAY DIFFRACTION	r_ncsr_local_group_109	0.044	0.05	11525
X-RAY DIFFRACTION	r_ncsr_local_group_110	0.04	0.05	11529
X-RAY DIFFRACTION	r_ncsr_local_group_111	0.046	0.05	11477
X-RAY DIFFRACTION	r_ncsr_local_group_112	0.041	0.05	11442
X-RAY DIFFRACTION	r_ncsr_local_group_113	0.04	0.05	11528
X-RAY DIFFRACTION	r_ncsr_local_group_114	0.045	0.05	11477
X-RAY DIFFRACTION	r_ncsr_local_group_115	0.037	0.05	11546
X-RAY DIFFRACTION	r_ncsr_local_group_116	0.043	0.05	11478
X-RAY DIFFRACTION	r_ncsr_local_group_117	0.039	0.05	11570
X-RAY DIFFRACTION	r_ncsr_local_group_118	0.044	0.05	11537
X-RAY DIFFRACTION	r_ncsr_local_group_119	0.049	0.05	11471
X-RAY DIFFRACTION	r_ncsr_local_group_120	0.05	0.05	11449
X-RAY DIFFRACTION	r_ncsr_local_group_121	0.045	0.05	11530
X-RAY DIFFRACTION	r_ncsr_local_group_122	0.05	0.05	11471
X-RAY DIFFRACTION	r_ncsr_local_group_123	0.045	0.05	11561
X-RAY DIFFRACTION	r_ncsr_local_group_124	0.043	0.05	11507
X-RAY DIFFRACTION	r_ncsr_local_group_125	0.045	0.05	11519
X-RAY DIFFRACTION	r_ncsr_local_group_126	0.044	0.05	11494
X-RAY DIFFRACTION	r_ncsr_local_group_127	0.045	0.05	11423
X-RAY DIFFRACTION	r_ncsr_local_group_128	0.037	0.05	11569
X-RAY DIFFRACTION	r_ncsr_local_group_129	0.045	0.05	11499
X-RAY DIFFRACTION	r_ncsr_local_group_130	0.037	0.05	11556
X-RAY DIFFRACTION	r_ncsr_local_group_131	0.04	0.05	11546
X-RAY DIFFRACTION	r_ncsr_local_group_132	0.038	0.05	11561
X-RAY DIFFRACTION	r_ncsr_local_group_133	0.052	0.05	11458
X-RAY DIFFRACTION	r_ncsr_local_group_134	0.045	0.05	11585
X-RAY DIFFRACTION	r_ncsr_local_group_135	0.041	0.05	11655
X-RAY DIFFRACTION	r_ncsr_local_group_136	0.048	0.05	11558
X-RAY DIFFRACTION	r_ncsr_local_group_137	0.046	0.05	11556
X-RAY DIFFRACTION	r_ncsr_local_group_138	0.045	0.05	11569
X-RAY DIFFRACTION	r_ncsr_local_group_139	0.04	0.05	11480
X-RAY DIFFRACTION	r_ncsr_local_group_140	0.051	0.05	11393
X-RAY DIFFRACTION	r_ncsr_local_group_141	0.035	0.05	11481
X-RAY DIFFRACTION	r_ncsr_local_group_142	0.044	0.05	11419
X-RAY DIFFRACTION	r_ncsr_local_group_143	0.046	0.05	11418
X-RAY DIFFRACTION	r_ncsr_local_group_144	0.042	0.05	11491
X-RAY DIFFRACTION	r_ncsr_local_group_145	0.038	0.05	11529
X-RAY DIFFRACTION	r_ncsr_local_group_146	0.033	0.05	11501
X-RAY DIFFRACTION	r_ncsr_local_group_147	0.04	0.05	11513
X-RAY DIFFRACTION	r_ncsr_local_group_148	0.05	0.05	11514
X-RAY DIFFRACTION	r_ncsr_local_group_149	0.049	0.05	11497
X-RAY DIFFRACTION	r_ncsr_local_group_150	0.048	0.05	11524
X-RAY DIFFRACTION	r_ncsr_local_group_151	0.042	0.05	11533
X-RAY DIFFRACTION	r_ncsr_local_group_152	0.041	0.05	11557
X-RAY DIFFRACTION	r_ncsr_local_group_153	0.041	0.05	11517

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.04385	0.05011
1	2	A	X-RAY DIFFRACTION	Local ncs	0.04385	0.05011
2	3	A	X-RAY DIFFRACTION	Local ncs	0.04319	0.05011
2	4	A	X-RAY DIFFRACTION	Local ncs	0.04319	0.05011
3	5	A	X-RAY DIFFRACTION	Local ncs	0.03804	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.03804	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.03881	0.05011
4	8	A	X-RAY DIFFRACTION	Local ncs	0.03881	0.05011
5	9	A	X-RAY DIFFRACTION	Local ncs	0.03973	0.05011
5	10	A	X-RAY DIFFRACTION	Local ncs	0.03973	0.05011
6	11	A	X-RAY DIFFRACTION	Local ncs	0.05326	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.05326	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05022	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.05022	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.04326	0.05011
8	16	A	X-RAY DIFFRACTION	Local ncs	0.04326	0.05011
9	17	A	X-RAY DIFFRACTION	Local ncs	0.03913	0.05011
9	18	A	X-RAY DIFFRACTION	Local ncs	0.03913	0.05011
10	19	A	X-RAY DIFFRACTION	Local ncs	0.0417	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.0417	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.04075	0.05011
11	22	A	X-RAY DIFFRACTION	Local ncs	0.04075	0.05011
12	23	A	X-RAY DIFFRACTION	Local ncs	0.04593	0.0501
12	24	A	X-RAY DIFFRACTION	Local ncs	0.04593	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.04168	0.05011
13	26	A	X-RAY DIFFRACTION	Local ncs	0.04168	0.05011
14	27	A	X-RAY DIFFRACTION	Local ncs	0.04767	0.05011
14	28	A	X-RAY DIFFRACTION	Local ncs	0.04767	0.05011
15	29	A	X-RAY DIFFRACTION	Local ncs	0.04197	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.04197	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.03762	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.03762	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.0404	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.0404	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.04326	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.04326	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.04543	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.04543	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.04133	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.04133	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.04006	0.05011
21	42	A	X-RAY DIFFRACTION	Local ncs	0.04006	0.05011
22	43	A	X-RAY DIFFRACTION	Local ncs	0.05016	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.05016	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.05388	0.0501
23	46	A	X-RAY DIFFRACTION	Local ncs	0.05388	0.0501
24	47	A	X-RAY DIFFRACTION	Local ncs	0.04056	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.04056	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.04397	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.04397	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.04391	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.04391	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.04931	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.04931	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.04542	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.04542	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.03828	0.05011
29	58	A	X-RAY DIFFRACTION	Local ncs	0.03828	0.05011
30	59	A	X-RAY DIFFRACTION	Local ncs	0.04886	0.05011
30	60	A	X-RAY DIFFRACTION	Local ncs	0.04886	0.05011
31	61	A	X-RAY DIFFRACTION	Local ncs	0.04391	0.05011
31	62	A	X-RAY DIFFRACTION	Local ncs	0.04391	0.05011
32	63	A	X-RAY DIFFRACTION	Local ncs	0.04342	0.05011
32	64	A	X-RAY DIFFRACTION	Local ncs	0.04342	0.05011
33	65	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.05011
33	66	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.05011
34	67	A	X-RAY DIFFRACTION	Local ncs	0.0421	0.05011
34	68	A	X-RAY DIFFRACTION	Local ncs	0.0421	0.05011
35	69	A	X-RAY DIFFRACTION	Local ncs	0.04315	0.05011
35	70	A	X-RAY DIFFRACTION	Local ncs	0.04315	0.05011
36	71	A	X-RAY DIFFRACTION	Local ncs	0.04177	0.05011
36	72	A	X-RAY DIFFRACTION	Local ncs	0.04177	0.05011
37	73	A	X-RAY DIFFRACTION	Local ncs	0.0467	0.05011
37	74	A	X-RAY DIFFRACTION	Local ncs	0.0467	0.05011
38	75	A	X-RAY DIFFRACTION	Local ncs	0.04545	0.0501
38	76	A	X-RAY DIFFRACTION	Local ncs	0.04545	0.0501
39	77	A	X-RAY DIFFRACTION	Local ncs	0.04094	0.05011
39	78	A	X-RAY DIFFRACTION	Local ncs	0.04094	0.05011
40	79	A	X-RAY DIFFRACTION	Local ncs	0.04104	0.05011
40	80	A	X-RAY DIFFRACTION	Local ncs	0.04104	0.05011
41	81	A	X-RAY DIFFRACTION	Local ncs	0.04041	0.05011
41	82	A	X-RAY DIFFRACTION	Local ncs	0.04041	0.05011
42	83	A	X-RAY DIFFRACTION	Local ncs	0.04854	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.04854	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.04486	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.04486	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.03704	0.05011
44	88	A	X-RAY DIFFRACTION	Local ncs	0.03704	0.05011
45	89	A	X-RAY DIFFRACTION	Local ncs	0.05026	0.05011
45	90	A	X-RAY DIFFRACTION	Local ncs	0.05026	0.05011
46	91	A	X-RAY DIFFRACTION	Local ncs	0.04338	0.05011
46	92	A	X-RAY DIFFRACTION	Local ncs	0.04338	0.05011
47	93	A	X-RAY DIFFRACTION	Local ncs	0.04232	0.05011
47	94	A	X-RAY DIFFRACTION	Local ncs	0.04232	0.05011
48	95	A	X-RAY DIFFRACTION	Local ncs	0.0458	0.05011
48	96	A	X-RAY DIFFRACTION	Local ncs	0.0458	0.05011
49	97	A	X-RAY DIFFRACTION	Local ncs	0.03919	0.05011
49	98	A	X-RAY DIFFRACTION	Local ncs	0.03919	0.05011
50	99	A	X-RAY DIFFRACTION	Local ncs	0.04209	0.05011
50	100	A	X-RAY DIFFRACTION	Local ncs	0.04209	0.05011
51	101	A	X-RAY DIFFRACTION	Local ncs	0.05164	0.05011
51	102	A	X-RAY DIFFRACTION	Local ncs	0.05164	0.05011
52	103	A	X-RAY DIFFRACTION	Local ncs	0.04854	0.0501
52	104	A	X-RAY DIFFRACTION	Local ncs	0.04854	0.0501
53	105	A	X-RAY DIFFRACTION	Local ncs	0.03931	0.05011
53	106	A	X-RAY DIFFRACTION	Local ncs	0.03931	0.05011
54	107	A	X-RAY DIFFRACTION	Local ncs	0.04165	0.05011
54	108	A	X-RAY DIFFRACTION	Local ncs	0.04165	0.05011
55	109	A	X-RAY DIFFRACTION	Local ncs	0.03976	0.05011
55	110	A	X-RAY DIFFRACTION	Local ncs	0.03976	0.05011
56	111	A	X-RAY DIFFRACTION	Local ncs	0.0489	0.0501
56	112	A	X-RAY DIFFRACTION	Local ncs	0.0489	0.0501
57	113	A	X-RAY DIFFRACTION	Local ncs	0.04537	0.0501
57	114	A	X-RAY DIFFRACTION	Local ncs	0.04537	0.0501
58	115	A	X-RAY DIFFRACTION	Local ncs	0.04209	0.05011
58	116	A	X-RAY DIFFRACTION	Local ncs	0.04209	0.05011
59	117	A	X-RAY DIFFRACTION	Local ncs	0.04877	0.0501
59	118	A	X-RAY DIFFRACTION	Local ncs	0.04877	0.0501
60	119	A	X-RAY DIFFRACTION	Local ncs	0.04478	0.05011
60	120	A	X-RAY DIFFRACTION	Local ncs	0.04478	0.05011
61	121	A	X-RAY DIFFRACTION	Local ncs	0.04317	0.05011
61	122	A	X-RAY DIFFRACTION	Local ncs	0.04317	0.05011
62	123	A	X-RAY DIFFRACTION	Local ncs	0.03683	0.05011
62	124	A	X-RAY DIFFRACTION	Local ncs	0.03683	0.05011
63	125	A	X-RAY DIFFRACTION	Local ncs	0.04193	0.05011
63	126	A	X-RAY DIFFRACTION	Local ncs	0.04193	0.05011
64	127	A	X-RAY DIFFRACTION	Local ncs	0.0477	0.05011
64	128	A	X-RAY DIFFRACTION	Local ncs	0.0477	0.05011
65	129	A	X-RAY DIFFRACTION	Local ncs	0.05047	0.0501
65	130	A	X-RAY DIFFRACTION	Local ncs	0.05047	0.0501
66	131	A	X-RAY DIFFRACTION	Local ncs	0.03891	0.05011
66	132	A	X-RAY DIFFRACTION	Local ncs	0.03891	0.05011
67	133	A	X-RAY DIFFRACTION	Local ncs	0.04414	0.05011
67	134	A	X-RAY DIFFRACTION	Local ncs	0.04414	0.05011
68	135	A	X-RAY DIFFRACTION	Local ncs	0.04087	0.05011
68	136	A	X-RAY DIFFRACTION	Local ncs	0.04087	0.05011
69	137	A	X-RAY DIFFRACTION	Local ncs	0.04775	0.0501
69	138	A	X-RAY DIFFRACTION	Local ncs	0.04775	0.0501
70	139	A	X-RAY DIFFRACTION	Local ncs	0.04427	0.0501
70	140	A	X-RAY DIFFRACTION	Local ncs	0.04427	0.0501
71	141	A	X-RAY DIFFRACTION	Local ncs	0.03963	0.05011
71	142	A	X-RAY DIFFRACTION	Local ncs	0.03963	0.05011
72	143	A	X-RAY DIFFRACTION	Local ncs	0.04791	0.05011
72	144	A	X-RAY DIFFRACTION	Local ncs	0.04791	0.05011
73	145	A	X-RAY DIFFRACTION	Local ncs	0.04438	0.05011
73	146	A	X-RAY DIFFRACTION	Local ncs	0.04438	0.05011
74	147	A	X-RAY DIFFRACTION	Local ncs	0.04173	0.05011
74	148	A	X-RAY DIFFRACTION	Local ncs	0.04173	0.05011
75	149	A	X-RAY DIFFRACTION	Local ncs	0.04226	0.05011
75	150	A	X-RAY DIFFRACTION	Local ncs	0.04226	0.05011
76	151	A	X-RAY DIFFRACTION	Local ncs	0.04384	0.05011
76	152	A	X-RAY DIFFRACTION	Local ncs	0.04384	0.05011
77	153	A	X-RAY DIFFRACTION	Local ncs	0.04652	0.0501
77	154	A	X-RAY DIFFRACTION	Local ncs	0.04652	0.0501
78	155	A	X-RAY DIFFRACTION	Local ncs	0.04084	0.05011
78	156	A	X-RAY DIFFRACTION	Local ncs	0.04084	0.05011
79	157	A	X-RAY DIFFRACTION	Local ncs	0.03691	0.05011
79	158	A	X-RAY DIFFRACTION	Local ncs	0.03691	0.05011
80	159	A	X-RAY DIFFRACTION	Local ncs	0.0317	0.05011
80	160	A	X-RAY DIFFRACTION	Local ncs	0.0317	0.05011
81	161	A	X-RAY DIFFRACTION	Local ncs	0.04208	0.05011
81	162	A	X-RAY DIFFRACTION	Local ncs	0.04208	0.05011
82	163	A	X-RAY DIFFRACTION	Local ncs	0.04126	0.0501
82	164	A	X-RAY DIFFRACTION	Local ncs	0.04126	0.0501
83	165	A	X-RAY DIFFRACTION	Local ncs	0.0277	0.05011
83	166	A	X-RAY DIFFRACTION	Local ncs	0.0277	0.05011
84	167	A	X-RAY DIFFRACTION	Local ncs	0.04257	0.05011
84	168	A	X-RAY DIFFRACTION	Local ncs	0.04257	0.05011
85	169	A	X-RAY DIFFRACTION	Local ncs	0.03744	0.05011
85	170	A	X-RAY DIFFRACTION	Local ncs	0.03744	0.05011
86	171	A	X-RAY DIFFRACTION	Local ncs	0.03228	0.05011
86	172	A	X-RAY DIFFRACTION	Local ncs	0.03228	0.05011
87	173	A	X-RAY DIFFRACTION	Local ncs	0.03866	0.05011
87	174	A	X-RAY DIFFRACTION	Local ncs	0.03866	0.05011
88	175	A	X-RAY DIFFRACTION	Local ncs	0.0426	0.0501
88	176	A	X-RAY DIFFRACTION	Local ncs	0.0426	0.0501
89	177	A	X-RAY DIFFRACTION	Local ncs	0.04395	0.05011
89	178	A	X-RAY DIFFRACTION	Local ncs	0.04395	0.05011
90	179	A	X-RAY DIFFRACTION	Local ncs	0.0494	0.05011
90	180	A	X-RAY DIFFRACTION	Local ncs	0.0494	0.05011
91	181	A	X-RAY DIFFRACTION	Local ncs	0.04468	0.05011
91	182	A	X-RAY DIFFRACTION	Local ncs	0.04468	0.05011
92	183	A	X-RAY DIFFRACTION	Local ncs	0.05358	0.05011
92	184	A	X-RAY DIFFRACTION	Local ncs	0.05358	0.05011
93	185	A	X-RAY DIFFRACTION	Local ncs	0.04634	0.0501
93	186	A	X-RAY DIFFRACTION	Local ncs	0.04634	0.0501
94	187	A	X-RAY DIFFRACTION	Local ncs	0.04063	0.05011
94	188	A	X-RAY DIFFRACTION	Local ncs	0.04063	0.05011
95	189	A	X-RAY DIFFRACTION	Local ncs	0.05347	0.05011
95	190	A	X-RAY DIFFRACTION	Local ncs	0.05347	0.05011
96	191	A	X-RAY DIFFRACTION	Local ncs	0.04044	0.05011
96	192	A	X-RAY DIFFRACTION	Local ncs	0.04044	0.05011
97	193	A	X-RAY DIFFRACTION	Local ncs	0.04594	0.05011
97	194	A	X-RAY DIFFRACTION	Local ncs	0.04594	0.05011
98	195	A	X-RAY DIFFRACTION	Local ncs	0.05002	0.05011
98	196	A	X-RAY DIFFRACTION	Local ncs	0.05002	0.05011
99	197	A	X-RAY DIFFRACTION	Local ncs	0.04705	0.0501
99	198	A	X-RAY DIFFRACTION	Local ncs	0.04705	0.0501
100	199	A	X-RAY DIFFRACTION	Local ncs	0.05056	0.0501
100	200	A	X-RAY DIFFRACTION	Local ncs	0.05056	0.0501
101	201	A	X-RAY DIFFRACTION	Local ncs	0.0504	0.0501
101	202	A	X-RAY DIFFRACTION	Local ncs	0.0504	0.0501
102	203	A	X-RAY DIFFRACTION	Local ncs	0.05741	0.0501
102	204	A	X-RAY DIFFRACTION	Local ncs	0.05741	0.0501
103	205	A	X-RAY DIFFRACTION	Local ncs	0.04613	0.05011
103	206	A	X-RAY DIFFRACTION	Local ncs	0.04613	0.05011
104	207	A	X-RAY DIFFRACTION	Local ncs	0.04633	0.0501
104	208	A	X-RAY DIFFRACTION	Local ncs	0.04633	0.0501
105	209	A	X-RAY DIFFRACTION	Local ncs	0.05737	0.0501
105	210	A	X-RAY DIFFRACTION	Local ncs	0.05737	0.0501
106	211	A	X-RAY DIFFRACTION	Local ncs	0.04953	0.0501
106	212	A	X-RAY DIFFRACTION	Local ncs	0.04953	0.0501
107	213	A	X-RAY DIFFRACTION	Local ncs	0.05136	0.0501
107	214	A	X-RAY DIFFRACTION	Local ncs	0.05136	0.0501
108	215	A	X-RAY DIFFRACTION	Local ncs	0.05384	0.0501
108	216	A	X-RAY DIFFRACTION	Local ncs	0.05384	0.0501
109	217	A	X-RAY DIFFRACTION	Local ncs	0.04427	0.05011
109	218	A	X-RAY DIFFRACTION	Local ncs	0.04427	0.05011
110	219	A	X-RAY DIFFRACTION	Local ncs	0.03997	0.05011
110	220	A	X-RAY DIFFRACTION	Local ncs	0.03997	0.05011
111	221	A	X-RAY DIFFRACTION	Local ncs	0.04636	0.0501
111	222	A	X-RAY DIFFRACTION	Local ncs	0.04636	0.0501
112	223	A	X-RAY DIFFRACTION	Local ncs	0.04142	0.0501
112	224	A	X-RAY DIFFRACTION	Local ncs	0.04142	0.0501
113	225	A	X-RAY DIFFRACTION	Local ncs	0.04026	0.05011
113	226	A	X-RAY DIFFRACTION	Local ncs	0.04026	0.05011
114	227	A	X-RAY DIFFRACTION	Local ncs	0.04504	0.05011
114	228	A	X-RAY DIFFRACTION	Local ncs	0.04504	0.05011
115	229	A	X-RAY DIFFRACTION	Local ncs	0.03736	0.05011
115	230	A	X-RAY DIFFRACTION	Local ncs	0.03736	0.05011
116	231	A	X-RAY DIFFRACTION	Local ncs	0.04264	0.05011
116	232	A	X-RAY DIFFRACTION	Local ncs	0.04264	0.05011
117	233	A	X-RAY DIFFRACTION	Local ncs	0.03875	0.05011
117	234	A	X-RAY DIFFRACTION	Local ncs	0.03875	0.05011
118	235	A	X-RAY DIFFRACTION	Local ncs	0.04368	0.05011
118	236	A	X-RAY DIFFRACTION	Local ncs	0.04368	0.05011
119	237	A	X-RAY DIFFRACTION	Local ncs	0.04851	0.0501
119	238	A	X-RAY DIFFRACTION	Local ncs	0.04851	0.0501
120	239	A	X-RAY DIFFRACTION	Local ncs	0.05001	0.0501
120	240	A	X-RAY DIFFRACTION	Local ncs	0.05001	0.0501
121	241	A	X-RAY DIFFRACTION	Local ncs	0.0447	0.05011
121	242	A	X-RAY DIFFRACTION	Local ncs	0.0447	0.05011
122	243	A	X-RAY DIFFRACTION	Local ncs	0.05038	0.0501
122	244	A	X-RAY DIFFRACTION	Local ncs	0.05038	0.0501
123	245	A	X-RAY DIFFRACTION	Local ncs	0.04539	0.05011
123	246	A	X-RAY DIFFRACTION	Local ncs	0.04539	0.05011
124	247	A	X-RAY DIFFRACTION	Local ncs	0.04285	0.05011
124	248	A	X-RAY DIFFRACTION	Local ncs	0.04285	0.05011
125	249	A	X-RAY DIFFRACTION	Local ncs	0.04466	0.0501
125	250	A	X-RAY DIFFRACTION	Local ncs	0.04466	0.0501
126	251	A	X-RAY DIFFRACTION	Local ncs	0.04354	0.0501
126	252	A	X-RAY DIFFRACTION	Local ncs	0.04354	0.0501
127	253	A	X-RAY DIFFRACTION	Local ncs	0.04479	0.0501
127	254	A	X-RAY DIFFRACTION	Local ncs	0.04479	0.0501
128	255	A	X-RAY DIFFRACTION	Local ncs	0.03696	0.05011
128	256	A	X-RAY DIFFRACTION	Local ncs	0.03696	0.05011
129	257	A	X-RAY DIFFRACTION	Local ncs	0.04508	0.05011
129	258	A	X-RAY DIFFRACTION	Local ncs	0.04508	0.05011
130	259	A	X-RAY DIFFRACTION	Local ncs	0.03703	0.05011
130	260	A	X-RAY DIFFRACTION	Local ncs	0.03703	0.05011
131	261	A	X-RAY DIFFRACTION	Local ncs	0.03996	0.05011
131	262	A	X-RAY DIFFRACTION	Local ncs	0.03996	0.05011
132	263	A	X-RAY DIFFRACTION	Local ncs	0.03829	0.05011
132	264	A	X-RAY DIFFRACTION	Local ncs	0.03829	0.05011
133	265	A	X-RAY DIFFRACTION	Local ncs	0.05199	0.0501
133	266	A	X-RAY DIFFRACTION	Local ncs	0.05199	0.0501
134	267	A	X-RAY DIFFRACTION	Local ncs	0.04463	0.0501
134	268	A	X-RAY DIFFRACTION	Local ncs	0.04463	0.0501
135	269	A	X-RAY DIFFRACTION	Local ncs	0.04138	0.05011
135	270	A	X-RAY DIFFRACTION	Local ncs	0.04138	0.05011
136	271	A	X-RAY DIFFRACTION	Local ncs	0.04795	0.0501
136	272	A	X-RAY DIFFRACTION	Local ncs	0.04795	0.0501
137	273	A	X-RAY DIFFRACTION	Local ncs	0.04583	0.0501
137	274	A	X-RAY DIFFRACTION	Local ncs	0.04583	0.0501
138	275	A	X-RAY DIFFRACTION	Local ncs	0.0448	0.0501
138	276	A	X-RAY DIFFRACTION	Local ncs	0.0448	0.0501
139	277	A	X-RAY DIFFRACTION	Local ncs	0.03971	0.0501
139	278	A	X-RAY DIFFRACTION	Local ncs	0.03971	0.0501
140	279	A	X-RAY DIFFRACTION	Local ncs	0.0514	0.0501
140	280	A	X-RAY DIFFRACTION	Local ncs	0.0514	0.0501
141	281	A	X-RAY DIFFRACTION	Local ncs	0.03477	0.0501
141	282	A	X-RAY DIFFRACTION	Local ncs	0.03477	0.0501
142	283	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.0501
142	284	A	X-RAY DIFFRACTION	Local ncs	0.04396	0.0501
143	285	A	X-RAY DIFFRACTION	Local ncs	0.04574	0.0501
143	286	A	X-RAY DIFFRACTION	Local ncs	0.04574	0.0501
144	287	A	X-RAY DIFFRACTION	Local ncs	0.04152	0.05011
144	288	A	X-RAY DIFFRACTION	Local ncs	0.04152	0.05011
145	289	A	X-RAY DIFFRACTION	Local ncs	0.03768	0.05011
145	290	A	X-RAY DIFFRACTION	Local ncs	0.03768	0.05011
146	291	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
146	292	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
147	293	A	X-RAY DIFFRACTION	Local ncs	0.03972	0.05011
147	294	A	X-RAY DIFFRACTION	Local ncs	0.03972	0.05011
148	295	A	X-RAY DIFFRACTION	Local ncs	0.05011	0.05011
148	296	A	X-RAY DIFFRACTION	Local ncs	0.05011	0.05011
149	297	A	X-RAY DIFFRACTION	Local ncs	0.04935	0.05011
149	298	A	X-RAY DIFFRACTION	Local ncs	0.04935	0.05011
150	299	A	X-RAY DIFFRACTION	Local ncs	0.04793	0.0501
150	300	A	X-RAY DIFFRACTION	Local ncs	0.04793	0.0501
151	301	A	X-RAY DIFFRACTION	Local ncs	0.04207	0.05011
151	302	A	X-RAY DIFFRACTION	Local ncs	0.04207	0.05011
152	303	A	X-RAY DIFFRACTION	Local ncs	0.04125	0.05011
152	304	A	X-RAY DIFFRACTION	Local ncs	0.04125	0.05011
153	305	A	X-RAY DIFFRACTION	Local ncs	0.04119	0.05011
153	306	A	X-RAY DIFFRACTION	Local ncs	0.04119	0.05011

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Rfactor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WRfactor Rwork
2.393-2.455	0.297	973	0.29	19065	0.29	22361	0.943	0.949	89.6114	0.266
2.455-2.522	0.26	1124	0.236	20711	0.237	21835	0.96	0.966	100	0.213
2.522-2.595	0.255	1051	0.222	20221	0.224	21273	0.96	0.971	99.9953	0.196
2.595-2.674	0.237	1074	0.215	19531	0.216	20605	0.966	0.973	100	0.187
2.674-2.762	0.232	1009	0.198	18915	0.2	19929	0.967	0.976	99.9749	0.171
2.762-2.859	0.214	1001	0.187	18386	0.189	19391	0.971	0.978	99.9794	0.159
2.859-2.966	0.206	956	0.18	17798	0.181	18754	0.973	0.98	100	0.155
2.966-3.087	0.208	881	0.182	17105	0.184	17986	0.972	0.979	100	0.158
3.087-3.223	0.203	867	0.183	16411	0.184	17280	0.973	0.979	99.9884	0.161
3.223-3.38	0.205	814	0.186	15739	0.187	16556	0.974	0.98	99.9819	0.168
3.38-3.562	0.199	754	0.187	15012	0.187	15774	0.977	0.981	99.9493	0.171
3.562-3.777	0.194	781	0.175	14168	0.176	14949	0.979	0.984	100	0.162
3.777-4.036	0.182	675	0.165	13403	0.166	14079	0.982	0.985	99.9929	0.153
4.036-4.357	0.145	657	0.137	12513	0.138	13171	0.988	0.989	99.9924	0.13
4.357-4.769	0.15	657	0.126	11441	0.127	12102	0.987	0.991	99.9669	0.122
4.769-5.326	0.144	584	0.126	10408	0.127	10992	0.989	0.992	100	0.123
5.326-6.139	0.148	518	0.135	9304	0.135	9822	0.99	0.991	100	0.13
6.139-7.49	0.178	427	0.156	7915	0.157	8343	0.985	0.989	99.988	0.153
7.49-10.475	0.128	369	0.122	6213	0.122	6585	0.99	0.992	99.9544	0.13
10.475-49.988	0.26	217	0.269	3727	0.269	3950	0.965	0.955	99.8481	0.293

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.6187	-0.0869	0.0002	0.466	-0.3174	1.7876	0.0042	-0.0678	-0.1456	0.0724	0.0281	0.083	0.2324	-0.0787	-0.0324	0.0821	0	0.0086	0.0164	0.007	0.1541	91.7161	23.6161	44.4246
2	0.9308	0.0169	0.0053	0.5411	-0.0574	0.7465	0.0504	0.0407	0.1113	0.05	-0.0366	-0.0715	-0.1474	0.2208	-0.0138	0.0584	-0.0204	0.0034	0.0888	0.005	0.1146	114.6996	43.1371	28.0247
3	0.9833	-0.1363	-0.1086	0.7134	-0.0709	1.3636	0.1231	0.1024	-0.1631	-0.208	-0.1285	-0.0599	0.3201	0.4049	0.0054	0.1569	0.1629	0.0119	0.1883	0.0068	0.1133	105.9359	28.2466	-12.0098
4	0.7645	-0.0821	0.2498	0.7463	-0.18	1.6758	0.047	0.0868	0.0525	-0.1491	-0.0405	0.0871	-0.2236	-0.1026	-0.0064	0.1411	0.0886	-0.0026	0.0692	0.0223	0.1159	81.0714	50.9749	-18.8761
5	0.9421	-0.0192	0.0758	0.6132	-0.099	0.8844	0.0741	0.1694	-0.1445	-0.13	-0.0065	0.2843	0.1074	-0.5344	-0.0676	0.0711	0.0017	-0.0371	0.435	0.0541	0.3498	50.0393	31.3274	4.6284
6	0.9328	-0.0772	-0.2371	0.6366	-0.0958	1.3647	0.0526	-0.1921	0.1788	0.2037	0.0472	0.1947	-0.4055	-0.4171	-0.0998	0.1917	0.1699	0.0977	0.2937	0.0317	0.3058	56.9601	47.6613	33.9559
7	1.136	0.04	0.1743	0.666	0.0695	0.9979	0.0358	-0.2614	-0.0679	0.2785	-0.0518	-0.3042	0.1435	0.4198	0.0161	0.1544	0.0648	-0.0987	0.3989	0.0191	0.2688	201.9281	26.4801	47.385
8	0.4563	0.1586	-0.0201	0.9388	-0.3728	0.7035	0.0251	0.0398	0.1369	-0.0237	-0.0636	-0.2616	-0.1345	0.3155	0.0386	0.0686	-0.0386	0.0274	0.301	-0	0.3037	199.7987	44.507	18.2792
9	0.7265	-0.1841	-0.1764	0.6566	0.0975	0.9368	0.0851	0.1529	-0.021	-0.0977	-0.0778	-0.0726	0.0731	0.2027	-0.0073	0.1109	0.129	0.0154	0.1787	0.0046	0.084	182.6871	11.937	-5.4393
10	0.9266	-0.0549	0.1147	0.6555	0.1178	1.1375	0.1131	0.1658	0.0481	-0.0774	-0.1179	0.1397	-0.0154	-0.2411	0.0048	0.0876	0.0936	0.0008	0.1529	-0.0098	0.1158	149.9234	19.1038	1.5532
11	1.1818	-0.018	-0.0443	0.7296	0.034	0.9724	-0.0745	0.0426	-0.3676	0.112	0.0168	0.107	0.3521	-0.062	0.0577	0.1982	0.0018	0.0787	0.0161	0.0007	0.2156	149.8807	1.545	41.4466
12	0.439	-0.0415	0.0219	0.5551	0.1996	1.2364	-0.0774	-0.0864	0.0547	0.1268	0.0497	0.0271	-0.092	0.0817	0.0278	0.1278	0.0596	0.0107	0.0514	0.011	0.0908	159.62	29.9645	57.7619
13	0.7567	-0.3561	0.2701	0.5359	-0.0615	0.8219	0.0084	0.0422	-0.0285	0.0221	-0.0054	-0.1983	-0.0947	0.3638	-0.003	0.2244	-0.1821	0.0539	0.2786	0.0126	0.2669	191.8583	76.8619	98.4076
14	0.8642	-0.0383	-0.1101	0.514	-0.1064	1.0215	0.041	0.257	0.1396	-0.1817	-0.0661	-0.1631	-0.421	0.3302	0.0251	0.4286	-0.2513	0.079	0.3158	0.0658	0.2543	185.5696	94.0729	69.4671
15	0.3764	0.0954	0.0024	0.5126	0.0733	1.6044	-0.0342	0.0494	-0.0498	-0.1036	-0.0049	-0	-0.0693	0.0482	0.0391	0.2172	-0.018	0.0088	0.0107	0.0033	0.1254	149.3046	72.1371	59.2698
16	0.9806	0.0937	0.0192	0.64	-0.0578	1.2077	0.0531	-0.0114	0.2531	-0.0115	-0.0762	0.2684	-0.5616	-0.4281	0.0231	0.4537	0.1858	-0.0143	0.1685	-0.0418	0.2526	127.7274	93.2	75.3946
17	0.8501	0.1759	-0.1718	0.5365	-0.0583	1.2911	0.04	0.0224	-0.122	0.0532	-0.0858	0.1125	-0.1734	-0.2253	0.0458	0.2341	-0.0247	0.0304	0.0684	-0.03	0.1673	135.6505	77.6752	115.5404
18	0.5733	0.1105	-0.0806	0.7968	0.1303	0.6169	0.0022	-0.06	0.0509	0.1076	-0.0513	-0.061	-0.2368	0.1296	0.0491	0.3896	-0.1379	0.0048	0.0608	0.0146	0.1116	162.0314	98.4547	122.3856

• Refinement TLS group: Selection: ALL