PDB-8h58: Crystal structure of YhaJ effector binding domain

Basic information

• Entry: Database: PDB / ID: 8h58
• Title: Crystal structure of YhaJ effector binding domain
• Components: HTH-type transcriptional regulator YhaJ
• Keywords: TRANSCRIPTION

Function / homology

Function:

transcription cis-regulatory region binding / DNA-binding transcription factor activity

Domain/homology:

LysR, substrate-binding / LysR substrate binding domain / LysR-type HTH domain profile. / Transcription regulator HTH, LysR / Bacterial regulatory helix-turn-helix protein, lysR family / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily

Component:

HTH-type transcriptional regulator YhaJ

• Biological species: Escherichia coli K-12 (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.639 Å
• Authors: Kim, M. / Ryu, S.E.

Funding support

Korea, Republic Of, 1items

Organization	Grant number	Country
National Research Foundation (NRF, Korea)		Korea, Republic Of

• Citation: Journal: Iscience / Year: 2023; Title: Structural basis of transcription factor YhaJ for DNT detection.; Authors: Kim, M. / Kang, R. / Jeon, T.J. / Ryu, S.E.

History

Deposition	Oct 12, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Oct 25, 2023	Provider: repository / Type: Initial release
Revision 1.1	Mar 6, 2024	Group: Source and taxonomy / Category: entity_src_gen Item: _entity_src_gen.gene_src_strain / _entity_src_gen.pdbx_gene_src_scientific_name / _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain

Assembly

Deposited unit

A: HTH-type transcriptional regulator YhaJ

B: HTH-type transcriptional regulator YhaJ

C: HTH-type transcriptional regulator YhaJ

D: HTH-type transcriptional regulator YhaJ

E: HTH-type transcriptional regulator YhaJ

F: HTH-type transcriptional regulator YhaJ

G: HTH-type transcriptional regulator YhaJ

H: HTH-type transcriptional regulator YhaJ

I: HTH-type transcriptional regulator YhaJ

J: HTH-type transcriptional regulator YhaJ

K: HTH-type transcriptional regulator YhaJ

L: HTH-type transcriptional regulator YhaJ

M: HTH-type transcriptional regulator YhaJ

N: HTH-type transcriptional regulator YhaJ

O: HTH-type transcriptional regulator YhaJ

P: HTH-type transcriptional regulator YhaJ

hetero molecules

Summary:

• 370 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	370,324	31
Polymers	369,980	16
Non-polymers	345	15
Water	1,693	94

1

A: HTH-type transcriptional regulator YhaJ

B: HTH-type transcriptional regulator YhaJ

C: HTH-type transcriptional regulator YhaJ

D: HTH-type transcriptional regulator YhaJ

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 92.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	92,587	8
Polymers	92,495	4
Non-polymers	92	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	9290 Å2
ΔGint	-83 kcal/mol
Surface area	34670 Å2
Method	PISA

2

G: HTH-type transcriptional regulator YhaJ

H: HTH-type transcriptional regulator YhaJ

hetero molecules

E: HTH-type transcriptional regulator YhaJ

F: HTH-type transcriptional regulator YhaJ

hetero molecules

Summary:

• defined by author&software
• 92.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	92,564	7
Polymers	92,495	4
Non-polymers	69	3
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_545	-y,x-y-1,z	1

Calculated values:

Buried area	9200 Å2
ΔGint	-63 kcal/mol
Surface area	34310 Å2
Method	PISA

3

I: HTH-type transcriptional regulator YhaJ

J: HTH-type transcriptional regulator YhaJ

K: HTH-type transcriptional regulator YhaJ

L: HTH-type transcriptional regulator YhaJ

hetero molecules

Summary:

• defined by author&software
• 92.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	92,587	8
Polymers	92,495	4
Non-polymers	92	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	8990 Å2
ΔGint	-80 kcal/mol
Surface area	34860 Å2
Method	PISA

4

M: HTH-type transcriptional regulator YhaJ

N: HTH-type transcriptional regulator YhaJ

hetero molecules

O: HTH-type transcriptional regulator YhaJ

P: HTH-type transcriptional regulator YhaJ

hetero molecules

Summary:

• defined by author&software
• 92.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	92,587	8
Polymers	92,495	4
Non-polymers	92	4
Water	72	4

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-y,x-y,z	1

Calculated values:

Buried area	8890 Å2
ΔGint	-73 kcal/mol
Surface area	35000 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	215.193, 215.193, 263.409
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	146
Space group name H-M	H3

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	2	A
4	2	C
5	3	A
6	3	D
7	4	A
8	4	E
9	5	A
10	5	F
11	6	A
12	6	G
13	7	A
14	7	H
15	8	A
16	8	I
17	9	A
18	9	J
19	10	A
20	10	K
21	11	A
22	11	L
23	12	A
24	12	M
25	13	A
26	13	N
27	14	A
28	14	O
29	15	A
30	15	P
31	16	B
32	16	C
33	17	B
34	17	D
35	18	B
36	18	E
37	19	B
38	19	F
39	20	B
40	20	G
41	21	B
42	21	H
43	22	B
44	22	I
45	23	B
46	23	J
47	24	B
48	24	K
49	25	B
50	25	L
51	26	B
52	26	M
53	27	B
54	27	N
55	28	B
56	28	O
57	29	B
58	29	P
59	30	C
60	30	D
61	31	C
62	31	E
63	32	C
64	32	F
65	33	C
66	33	G
67	34	C
68	34	H
69	35	C
70	35	I
71	36	C
72	36	J
73	37	C
74	37	K
75	38	C
76	38	L
77	39	C
78	39	M
79	40	C
80	40	N
81	41	C
82	41	O
83	42	C
84	42	P
85	43	D
86	43	E
87	44	D
88	44	F
89	45	D
90	45	G
91	46	D
92	46	H
93	47	D
94	47	I
95	48	D
96	48	J
97	49	D
98	49	K
99	50	D
100	50	L
101	51	D
102	51	M
103	52	D
104	52	N
105	53	D
106	53	O
107	54	D
108	54	P
109	55	E
110	55	F
111	56	E
112	56	G
113	57	E
114	57	H
115	58	E
116	58	I
117	59	E
118	59	J
119	60	E
120	60	K
121	61	E
122	61	L
123	62	E
124	62	M
125	63	E
126	63	N
127	64	E
128	64	O
129	65	E
130	65	P
131	66	F
132	66	G
133	67	F
134	67	H
135	68	F
136	68	I
137	69	F
138	69	J
139	70	F
140	70	K
141	71	F
142	71	L
143	72	F
144	72	M
145	73	F
146	73	N
147	74	F
148	74	O
149	75	F
150	75	P
151	76	G
152	76	H
153	77	G
154	77	I
155	78	G
156	78	J
157	79	G
158	79	K
159	80	G
160	80	L
161	81	G
162	81	M
163	82	G
164	82	N
165	83	G
166	83	O
167	84	G
168	84	P
169	85	H
170	85	I
171	86	H
172	86	J
173	87	H
174	87	K
175	88	H
176	88	L
177	89	H
178	89	M
179	90	H
180	90	N
181	91	H
182	91	O
183	92	H
184	92	P
185	93	I
186	93	J
187	94	I
188	94	K
189	95	I
190	95	L
191	96	I
192	96	M
193	97	I
194	97	N
195	98	I
196	98	O
197	99	I
198	99	P
199	100	J
200	100	K
201	101	J
202	101	L
203	102	J
204	102	M
205	103	J
206	103	N
207	104	J
208	104	O
209	105	J
210	105	P
211	106	K
212	106	L
213	107	K
214	107	M
215	108	K
216	108	N
217	109	K
218	109	O
219	110	K
220	110	P
221	111	L
222	111	M
223	112	L
224	112	N
225	113	L
226	113	O
227	114	L
228	114	P
229	115	M
230	115	N
231	116	M
232	116	O
233	117	M
234	117	P
235	118	N
236	118	O
237	119	N
238	119	P
239	120	O
240	120	P

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	THR	THR	PHE	PHE	A	A	97 - 295	6 - 204
2	2	1	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
3	3	2	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
4	4	2	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
5	5	3	THR	THR	ASN	ASN	A	A	97 - 296	6 - 205
6	6	3	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
7	7	4	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
8	8	4	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
9	9	5	THR	THR	GLY	GLY	A	A	97 - 297	6 - 206
10	10	5	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
11	11	6	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
12	12	6	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
13	13	7	THR	THR	ASN	ASN	A	A	97 - 296	6 - 205
14	14	7	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
15	15	8	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
16	16	8	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
17	17	9	THR	THR	GLY	GLY	A	A	97 - 297	6 - 206
18	18	9	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
19	19	10	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
20	20	10	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
21	21	11	THR	THR	ASN	ASN	A	A	97 - 296	6 - 205
22	22	11	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
23	23	12	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
24	24	12	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
25	25	13	THR	THR	ASN	ASN	A	A	97 - 296	6 - 205
26	26	13	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
27	27	14	THR	THR	LYS	LYS	A	A	97 - 298	6 - 207
28	28	14	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
29	29	15	THR	THR	ASN	ASN	A	A	97 - 296	6 - 205
30	30	15	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
31	31	16	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
32	32	16	THR	THR	PHE	PHE	C	C	97 - 295	6 - 204
33	33	17	MET	MET	PHE	PHE	B	B	95 - 295	4 - 204
34	34	17	MET	MET	PHE	PHE	D	D	95 - 295	4 - 204
35	35	18	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
36	36	18	THR	THR	PHE	PHE	E	E	97 - 295	6 - 204
37	37	19	MET	MET	PHE	PHE	B	B	95 - 295	4 - 204
38	38	19	MET	MET	PHE	PHE	F	F	95 - 295	4 - 204
39	39	20	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
40	40	20	THR	THR	PHE	PHE	G	G	97 - 295	6 - 204
41	41	21	MET	MET	PHE	PHE	B	B	95 - 295	4 - 204
42	42	21	MET	MET	PHE	PHE	H	H	95 - 295	4 - 204
43	43	22	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
44	44	22	THR	THR	PHE	PHE	I	I	97 - 295	6 - 204
45	45	23	MET	MET	ASN	ASN	B	B	95 - 296	4 - 205
46	46	23	MET	MET	ASN	ASN	J	J	95 - 296	4 - 205
47	47	24	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
48	48	24	THR	THR	PHE	PHE	K	K	97 - 295	6 - 204
49	49	25	MET	MET	ASN	ASN	B	B	95 - 296	4 - 205
50	50	25	MET	MET	ASN	ASN	L	L	95 - 296	4 - 205
51	51	26	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
52	52	26	THR	THR	PHE	PHE	M	M	97 - 295	6 - 204
53	53	27	MET	MET	PHE	PHE	B	B	95 - 295	4 - 204
54	54	27	MET	MET	PHE	PHE	N	N	95 - 295	4 - 204
55	55	28	THR	THR	PHE	PHE	B	B	97 - 295	6 - 204
56	56	28	THR	THR	PHE	PHE	O	O	97 - 295	6 - 204
57	57	29	MET	MET	PHE	PHE	B	B	95 - 295	4 - 204
58	58	29	MET	MET	PHE	PHE	P	P	95 - 295	4 - 204
59	59	30	THR	THR	ASN	ASN	C	C	97 - 296	6 - 205
60	60	30	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
61	61	31	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
62	62	31	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
63	63	32	THR	THR	GLY	GLY	C	C	97 - 297	6 - 206
64	64	32	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
65	65	33	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
66	66	33	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
67	67	34	THR	THR	ASN	ASN	C	C	97 - 296	6 - 205
68	68	34	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
69	69	35	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
70	70	35	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
71	71	36	THR	THR	GLY	GLY	C	C	97 - 297	6 - 206
72	72	36	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
73	73	37	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
74	74	37	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
75	75	38	THR	THR	ASN	ASN	C	C	97 - 296	6 - 205
76	76	38	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
77	77	39	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
78	78	39	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
79	79	40	THR	THR	ASN	ASN	C	C	97 - 296	6 - 205
80	80	40	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
81	81	41	THR	THR	LYS	LYS	C	C	97 - 298	6 - 207
82	82	41	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
83	83	42	THR	THR	ASN	ASN	C	C	97 - 296	6 - 205
84	84	42	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
85	85	43	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
86	86	43	THR	THR	ASN	ASN	E	E	97 - 296	6 - 205
87	87	44	MET	MET	ASN	ASN	D	D	95 - 296	4 - 205
88	88	44	MET	MET	ASN	ASN	F	F	95 - 296	4 - 205
89	89	45	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
90	90	45	THR	THR	ASN	ASN	G	G	97 - 296	6 - 205
91	91	46	MET	MET	GLY	GLY	D	D	95 - 297	4 - 206
92	92	46	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
93	93	47	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
94	94	47	THR	THR	ASN	ASN	I	I	97 - 296	6 - 205
95	95	48	MET	MET	GLY	GLY	D	D	95 - 297	4 - 206
96	96	48	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
97	97	49	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
98	98	49	THR	THR	ASN	ASN	K	K	97 - 296	6 - 205
99	99	50	MET	MET	GLY	GLY	D	D	95 - 297	4 - 206
100	100	50	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
101	101	51	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
102	102	51	THR	THR	ASN	ASN	M	M	97 - 296	6 - 205
103	103	52	MET	MET	GLY	GLY	D	D	95 - 297	4 - 206
104	104	52	MET	MET	GLY	GLY	N	N	95 - 297	4 - 206
105	105	53	THR	THR	ASN	ASN	D	D	97 - 296	6 - 205
106	106	53	THR	THR	ASN	ASN	O	O	97 - 296	6 - 205
107	107	54	MET	MET	GLY	GLY	D	D	95 - 297	4 - 206
108	108	54	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
109	109	55	THR	THR	GLY	GLY	E	E	97 - 297	6 - 206
110	110	55	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
111	111	56	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
112	112	56	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
113	113	57	THR	THR	ASN	ASN	E	E	97 - 296	6 - 205
114	114	57	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
115	115	58	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
116	116	58	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
117	117	59	THR	THR	GLY	GLY	E	E	97 - 297	6 - 206
118	118	59	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
119	119	60	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
120	120	60	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
121	121	61	THR	THR	ASN	ASN	E	E	97 - 296	6 - 205
122	122	61	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
123	123	62	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
124	124	62	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
125	125	63	THR	THR	ASN	ASN	E	E	97 - 296	6 - 205
126	126	63	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
127	127	64	THR	THR	LYS	LYS	E	E	97 - 298	6 - 207
128	128	64	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
129	129	65	THR	THR	ASN	ASN	E	E	97 - 296	6 - 205
130	130	65	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
131	131	66	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
132	132	66	THR	THR	GLY	GLY	G	G	97 - 297	6 - 206
133	133	67	MET	MET	ASN	ASN	F	F	95 - 296	4 - 205
134	134	67	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
135	135	68	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
136	136	68	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
137	137	69	MET	MET	GLY	GLY	F	F	95 - 297	4 - 206
138	138	69	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
139	139	70	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
140	140	70	THR	THR	GLY	GLY	K	K	97 - 297	6 - 206
141	141	71	MET	MET	GLY	GLY	F	F	95 - 297	4 - 206
142	142	71	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
143	143	72	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
144	144	72	THR	THR	GLY	GLY	M	M	97 - 297	6 - 206
145	145	73	MET	MET	ASN	ASN	F	F	95 - 296	4 - 205
146	146	73	MET	MET	ASN	ASN	N	N	95 - 296	4 - 205
147	147	74	THR	THR	GLY	GLY	F	F	97 - 297	6 - 206
148	148	74	THR	THR	GLY	GLY	O	O	97 - 297	6 - 206
149	149	75	MET	MET	ASN	ASN	F	F	95 - 296	4 - 205
150	150	75	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
151	151	76	THR	THR	ASN	ASN	G	G	97 - 296	6 - 205
152	152	76	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
153	153	77	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
154	154	77	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
155	155	78	THR	THR	GLY	GLY	G	G	97 - 297	6 - 206
156	156	78	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
157	157	79	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
158	158	79	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
159	159	80	THR	THR	ASN	ASN	G	G	97 - 296	6 - 205
160	160	80	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
161	161	81	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
162	162	81	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
163	163	82	THR	THR	ASN	ASN	G	G	97 - 296	6 - 205
164	164	82	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
165	165	83	THR	THR	LYS	LYS	G	G	97 - 298	6 - 207
166	166	83	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
167	167	84	THR	THR	ASN	ASN	G	G	97 - 296	6 - 205
168	168	84	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
169	169	85	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
170	170	85	THR	THR	ASN	ASN	I	I	97 - 296	6 - 205
171	171	86	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
172	172	86	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
173	173	87	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
174	174	87	THR	THR	ASN	ASN	K	K	97 - 296	6 - 205
175	175	88	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
176	176	88	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
177	177	89	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
178	178	89	THR	THR	ASN	ASN	M	M	97 - 296	6 - 205
179	179	90	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
180	180	90	MET	MET	GLY	GLY	N	N	95 - 297	4 - 206
181	181	91	THR	THR	ASN	ASN	H	H	97 - 296	6 - 205
182	182	91	THR	THR	ASN	ASN	O	O	97 - 296	6 - 205
183	183	92	MET	MET	ASN	ASN	H	H	95 - 296	4 - 205
184	184	92	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
185	185	93	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
186	186	93	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
187	187	94	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
188	188	94	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
189	189	95	THR	THR	ASN	ASN	I	I	97 - 296	6 - 205
190	190	95	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
191	191	96	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
192	192	96	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
193	193	97	THR	THR	ASN	ASN	I	I	97 - 296	6 - 205
194	194	97	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
195	195	98	THR	THR	GLY	GLY	I	I	97 - 297	6 - 206
196	196	98	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
197	197	99	THR	THR	ASN	ASN	I	I	97 - 296	6 - 205
198	198	99	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
199	199	100	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
200	200	100	THR	THR	GLY	GLY	K	K	97 - 297	6 - 206
201	201	101	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
202	202	101	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
203	203	102	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
204	204	102	THR	THR	GLY	GLY	M	M	97 - 297	6 - 206
205	205	103	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
206	206	103	MET	MET	GLY	GLY	N	N	95 - 297	4 - 206
207	207	104	THR	THR	GLY	GLY	J	J	97 - 297	6 - 206
208	208	104	THR	THR	GLY	GLY	O	O	97 - 297	6 - 206
209	209	105	MET	MET	GLY	GLY	J	J	95 - 297	4 - 206
210	210	105	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
211	211	106	THR	THR	ASN	ASN	K	K	97 - 296	6 - 205
212	212	106	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
213	213	107	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
214	214	107	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
215	215	108	THR	THR	ASN	ASN	K	K	97 - 296	6 - 205
216	216	108	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
217	217	109	THR	THR	LYS	LYS	K	K	97 - 298	6 - 207
218	218	109	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
219	219	110	THR	THR	ASN	ASN	K	K	97 - 296	6 - 205
220	220	110	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
221	221	111	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
222	222	111	THR	THR	ASN	ASN	M	M	97 - 296	6 - 205
223	223	112	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
224	224	112	MET	MET	GLY	GLY	N	N	95 - 297	4 - 206
225	225	113	THR	THR	ASN	ASN	L	L	97 - 296	6 - 205
226	226	113	THR	THR	ASN	ASN	O	O	97 - 296	6 - 205
227	227	114	MET	MET	GLY	GLY	L	L	95 - 297	4 - 206
228	228	114	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
229	229	115	THR	THR	ASN	ASN	M	M	97 - 296	6 - 205
230	230	115	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
231	231	116	THR	THR	LYS	LYS	M	M	97 - 298	6 - 207
232	232	116	THR	THR	LYS	LYS	O	O	97 - 298	6 - 207
233	233	117	THR	THR	ASN	ASN	M	M	97 - 296	6 - 205
234	234	117	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205
235	235	118	THR	THR	ASN	ASN	N	N	97 - 296	6 - 205
236	236	118	THR	THR	ASN	ASN	O	O	97 - 296	6 - 205
237	237	119	MET	MET	GLY	GLY	N	N	95 - 297	4 - 206
238	238	119	MET	MET	ASN	ASN	P	P	95 - 296	4 - 205
239	239	120	THR	THR	ASN	ASN	O	O	97 - 296	6 - 205
240	240	120	THR	THR	ASN	ASN	P	P	97 - 296	6 - 205

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

Components

#1: Protein

A B C D E F G H I J K L M N O P
HTH-type transcriptional regulator YhaJ

Details:

Mass: 23123.719 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K-12 (bacteria) / Strain: K-12 / Gene: yhaJ / Production host: Escherichia coli DH5[alpha] (bacteria) / Strain (production host): DH5[alpha] / References: UniProt: P67661

#2: Chemical

A-301 A-302 C-301 D-301 F-301 G-301 H-301 I-301 J-301 L-301 L-302 M-301 N-301 O-301 P-301
ChemComp-NA / SODIUM ION

Details:

Mass: 22.990 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: Na

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 94 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.15 ų/Da / Density % sol: 61 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 2.8M sodium acetate trihydrate pH 7.0

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 0.97933 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 24, 2022
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97933 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.1385
pseudo-merohedral	2	2	K, H, -L	2	0.1349
pseudo-merohedral	3	3	-2/3H-1/3K+2/3L, -1/3H-2/3K-2/3L, 2/3H-2/3K+1/3L	3	0.1242
pseudo-merohedral	4	4	-1/3H-2/3K-2/3L, -2/3H-1/3K+2/3L, -2/3H+2/3K-1/3L	4	0.124
pseudo-merohedral	5	5	-1/3H+1/3K-2/3L, -K, -4/3H-2/3K+1/3L	5	0.1174
pseudo-merohedral	6	6	-K, -1/3H+1/3K-2/3L, 4/3H+2/3K-1/3L	6	0.1187
pseudo-merohedral	7	7	1/3H-1/3K+2/3L, -H, -2/3H-4/3K-1/3L	7	0.1201
pseudo-merohedral	8	8	-H, 1/3H-1/3K+2/3L, 2/3H+4/3K+1/3L	8	0.1221

• Reflection: Resolution: 2.639→36.91 Å / Num. obs: 131090 / % possible obs: 98.2 % / Redundancy: 4.1 % / CC_1/2: 0.995 / R_merge(I) obs: 0.088 / Net I/σ(I): 10.9
• Reflection shell: Resolution: 2.639→2.74 Å / Redundancy: 2.8 % / R_merge(I) obs: 0.386 / Mean I/σ(I) obs: 2.6 / Num. unique obs: 12621 / CC_1/2: 0.352 / % possible all: 94.5

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
HKL-2000	v715	data reduction
HKL-2000	v715	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: AF_AFP67660F1

Resolution: 2.639→36.905 Å / Cor.coef. F_o:F_c: 0.949 / Cor.coef. F_o:F_c free: 0.901 / WR_factor R_free: 0.219 / WR_factor R_work: 0.173 / SU B: 6.322 / SU ML: 0.145 / Average fsc free: 0.9714 / Average fsc work: 0.9853 / Cross valid method: FREE R-VALUE / ESU R: 0.108 / ESU R Free: 0.061 / Details: Hydrogens have not been used

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2358	6453	4.923 %	Random selection
Rwork	0.177	124635	-	-
all	0.18	-	-	-
obs	-	131088	97.972 %	-

• 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: 54.601 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-29.984 Å2	-0 Å2	-0 Å2
2-	-	-29.984 Å2	-0 Å2
3-	-	-	59.967 Å2

Refinement step

Cycle: LAST / Resolution: 2.639→36.905 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25421	0	15	94	25530

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.012	25916
X-RAY DIFFRACTION	r_angle_refined_deg	1.647	1.644	35243
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.448	5	3228
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.653	20.8	1300
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.333	15	4609
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.834	15	239
X-RAY DIFFRACTION	r_chiral_restr	0.107	0.2	3583
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	19155
X-RAY DIFFRACTION	r_nbd_refined	0.244	0.2	12243
X-RAY DIFFRACTION	r_nbtor_refined	0.31	0.2	17765
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.207	0.2	663
X-RAY DIFFRACTION	r_metal_ion_refined	0.311	0.2	12
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.411	0.2	324
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.5	0.2	27
X-RAY DIFFRACTION	r_mcbond_it	6.691	5.458	12963
X-RAY DIFFRACTION	r_mcangle_it	9.567	8.178	16174
X-RAY DIFFRACTION	r_scbond_it	7.039	5.474	12953
X-RAY DIFFRACTION	r_scangle_it	9.31	8.156	19069
X-RAY DIFFRACTION	r_lrange_it	13.525	104.193	103498
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.151	0.05	5706
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.138	0.05	5908
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.155	0.05	5629
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.136	0.05	5931
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.154	0.05	5714
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.145	0.05	5849
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.15	0.05	5718
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.134	0.05	5906
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.158	0.05	5684
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.136	0.05	5857
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.157	0.05	5648
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.149	0.05	5828
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.156	0.05	5721
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.128	0.05	5948
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.164	0.05	5588
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.147	0.05	5683
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.133	0.05	5905
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.14	0.05	5722
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.129	0.05	5906
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.14	0.05	5717
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.131	0.05	5865
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.141	0.05	5756
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.128	0.05	5949
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.143	0.05	5697
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.131	0.05	5814
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.144	0.05	5742
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.124	0.05	5951
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.138	0.05	5786
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.146	0.05	5777
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.146	0.05	5643
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.144	0.05	5831
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.147	0.05	5725
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.139	0.05	5867
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.15	0.05	5665
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.136	0.05	5819
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.144	0.05	5688
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.114	0.05	5972
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.155	0.05	5698
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.144	0.05	5812
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.147	0.05	5732
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.14	0.05	5883
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.157	0.05	5595
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.151	0.05	5666
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.131	0.05	5868
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.145	0.05	5662
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.126	0.05	5874
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.149	0.05	5685
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.126	0.05	5845
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.147	0.05	5611
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.118	0.05	5933
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.154	0.05	5658
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.123	0.05	5902
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.151	0.05	5690
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.139	0.05	5752
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.156	0.05	5706
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.143	0.05	5867
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.146	0.05	5704
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.136	0.05	5924
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.151	0.05	5673
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.138	0.05	5806
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.157	0.05	5655
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.133	0.05	5911
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.149	0.05	5713
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.132	0.05	5979
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.155	0.05	5605
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.135	0.05	5708
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.128	0.05	5875
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.142	0.05	5692
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.126	0.05	5836
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.14	0.05	5682
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.134	0.05	5832
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.151	0.05	5729
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.116	0.05	6015
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.14	0.05	5722
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.139	0.05	5794
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.139	0.05	5667
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.138	0.05	5892
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.142	0.05	5650
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.145	0.05	5828
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.146	0.05	5641
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.136	0.05	5840
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.14	0.05	5699
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.125	0.05	6046
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.15	0.05	5614
X-RAY DIFFRACTION	r_ncsr_local_group_85	0.149	0.05	5675
X-RAY DIFFRACTION	r_ncsr_local_group_86	0.141	0.05	5861
X-RAY DIFFRACTION	r_ncsr_local_group_87	0.152	0.05	5660
X-RAY DIFFRACTION	r_ncsr_local_group_88	0.128	0.05	5830
X-RAY DIFFRACTION	r_ncsr_local_group_89	0.146	0.05	5694
X-RAY DIFFRACTION	r_ncsr_local_group_90	0.124	0.05	5957
X-RAY DIFFRACTION	r_ncsr_local_group_91	0.14	0.05	5746
X-RAY DIFFRACTION	r_ncsr_local_group_92	0.141	0.05	5927
X-RAY DIFFRACTION	r_ncsr_local_group_93	0.15	0.05	5686
X-RAY DIFFRACTION	r_ncsr_local_group_94	0.126	0.05	5854
X-RAY DIFFRACTION	r_ncsr_local_group_95	0.152	0.05	5645
X-RAY DIFFRACTION	r_ncsr_local_group_96	0.136	0.05	5880
X-RAY DIFFRACTION	r_ncsr_local_group_97	0.145	0.05	5696
X-RAY DIFFRACTION	r_ncsr_local_group_98	0.132	0.05	5910
X-RAY DIFFRACTION	r_ncsr_local_group_99	0.157	0.05	5589
X-RAY DIFFRACTION	r_ncsr_local_group_100	0.144	0.05	5685
X-RAY DIFFRACTION	r_ncsr_local_group_101	0.131	0.05	5832
X-RAY DIFFRACTION	r_ncsr_local_group_102	0.15	0.05	5704
X-RAY DIFFRACTION	r_ncsr_local_group_103	0.134	0.05	5864
X-RAY DIFFRACTION	r_ncsr_local_group_104	0.153	0.05	5684
X-RAY DIFFRACTION	r_ncsr_local_group_105	0.15	0.05	5758
X-RAY DIFFRACTION	r_ncsr_local_group_106	0.152	0.05	5634
X-RAY DIFFRACTION	r_ncsr_local_group_107	0.144	0.05	5736
X-RAY DIFFRACTION	r_ncsr_local_group_108	0.149	0.05	5690
X-RAY DIFFRACTION	r_ncsr_local_group_109	0.137	0.05	5836
X-RAY DIFFRACTION	r_ncsr_local_group_110	0.159	0.05	5568
X-RAY DIFFRACTION	r_ncsr_local_group_111	0.156	0.05	5683
X-RAY DIFFRACTION	r_ncsr_local_group_112	0.126	0.05	5893
X-RAY DIFFRACTION	r_ncsr_local_group_113	0.149	0.05	5678
X-RAY DIFFRACTION	r_ncsr_local_group_114	0.138	0.05	5799
X-RAY DIFFRACTION	r_ncsr_local_group_115	0.151	0.05	5744
X-RAY DIFFRACTION	r_ncsr_local_group_116	0.138	0.05	5881
X-RAY DIFFRACTION	r_ncsr_local_group_117	0.155	0.05	5596
X-RAY DIFFRACTION	r_ncsr_local_group_118	0.143	0.05	5770
X-RAY DIFFRACTION	r_ncsr_local_group_119	0.138	0.05	5866
X-RAY DIFFRACTION	r_ncsr_local_group_120	0.157	0.05	5635

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	0.15062	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.15062	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.13778	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.13778	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.15538	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.15538	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.13571	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.13571	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.15399	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.15399	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.1452	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.1452	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.14965	0.0501
7	14	H	X-RAY DIFFRACTION	Local ncs	0.14965	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.13418	0.0501
8	16	I	X-RAY DIFFRACTION	Local ncs	0.13418	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.15787	0.05009
9	18	J	X-RAY DIFFRACTION	Local ncs	0.15787	0.05009
10	19	A	X-RAY DIFFRACTION	Local ncs	0.1364	0.0501
10	20	K	X-RAY DIFFRACTION	Local ncs	0.1364	0.0501
11	21	A	X-RAY DIFFRACTION	Local ncs	0.15732	0.0501
11	22	L	X-RAY DIFFRACTION	Local ncs	0.15732	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.1486	0.0501
12	24	M	X-RAY DIFFRACTION	Local ncs	0.1486	0.0501
13	25	A	X-RAY DIFFRACTION	Local ncs	0.15605	0.05009
13	26	N	X-RAY DIFFRACTION	Local ncs	0.15605	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.12845	0.0501
14	28	O	X-RAY DIFFRACTION	Local ncs	0.12845	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.16438	0.05009
15	30	P	X-RAY DIFFRACTION	Local ncs	0.16438	0.05009
16	31	B	X-RAY DIFFRACTION	Local ncs	0.14704	0.05009
16	32	C	X-RAY DIFFRACTION	Local ncs	0.14704	0.05009
17	33	B	X-RAY DIFFRACTION	Local ncs	0.13347	0.0501
17	34	D	X-RAY DIFFRACTION	Local ncs	0.13347	0.0501
18	35	B	X-RAY DIFFRACTION	Local ncs	0.14031	0.0501
18	36	E	X-RAY DIFFRACTION	Local ncs	0.14031	0.0501
19	37	B	X-RAY DIFFRACTION	Local ncs	0.12906	0.0501
19	38	F	X-RAY DIFFRACTION	Local ncs	0.12906	0.0501
20	39	B	X-RAY DIFFRACTION	Local ncs	0.14044	0.0501
20	40	G	X-RAY DIFFRACTION	Local ncs	0.14044	0.0501
21	41	B	X-RAY DIFFRACTION	Local ncs	0.13069	0.0501
21	42	H	X-RAY DIFFRACTION	Local ncs	0.13069	0.0501
22	43	B	X-RAY DIFFRACTION	Local ncs	0.14098	0.0501
22	44	I	X-RAY DIFFRACTION	Local ncs	0.14098	0.0501
23	45	B	X-RAY DIFFRACTION	Local ncs	0.12829	0.0501
23	46	J	X-RAY DIFFRACTION	Local ncs	0.12829	0.0501
24	47	B	X-RAY DIFFRACTION	Local ncs	0.14277	0.0501
24	48	K	X-RAY DIFFRACTION	Local ncs	0.14277	0.0501
25	49	B	X-RAY DIFFRACTION	Local ncs	0.13129	0.0501
25	50	L	X-RAY DIFFRACTION	Local ncs	0.13129	0.0501
26	51	B	X-RAY DIFFRACTION	Local ncs	0.1441	0.05009
26	52	M	X-RAY DIFFRACTION	Local ncs	0.1441	0.05009
27	53	B	X-RAY DIFFRACTION	Local ncs	0.12449	0.0501
27	54	N	X-RAY DIFFRACTION	Local ncs	0.12449	0.0501
28	55	B	X-RAY DIFFRACTION	Local ncs	0.13752	0.0501
28	56	O	X-RAY DIFFRACTION	Local ncs	0.13752	0.0501
29	57	B	X-RAY DIFFRACTION	Local ncs	0.14613	0.05009
29	58	P	X-RAY DIFFRACTION	Local ncs	0.14613	0.05009
30	59	C	X-RAY DIFFRACTION	Local ncs	0.14605	0.05009
30	60	D	X-RAY DIFFRACTION	Local ncs	0.14605	0.05009
31	61	C	X-RAY DIFFRACTION	Local ncs	0.14433	0.0501
31	62	E	X-RAY DIFFRACTION	Local ncs	0.14433	0.0501
32	63	C	X-RAY DIFFRACTION	Local ncs	0.14742	0.0501
32	64	F	X-RAY DIFFRACTION	Local ncs	0.14742	0.0501
33	65	C	X-RAY DIFFRACTION	Local ncs	0.13938	0.0501
33	66	G	X-RAY DIFFRACTION	Local ncs	0.13938	0.0501
34	67	C	X-RAY DIFFRACTION	Local ncs	0.15031	0.0501
34	68	H	X-RAY DIFFRACTION	Local ncs	0.15031	0.0501
35	69	C	X-RAY DIFFRACTION	Local ncs	0.1356	0.0501
35	70	I	X-RAY DIFFRACTION	Local ncs	0.1356	0.0501
36	71	C	X-RAY DIFFRACTION	Local ncs	0.14359	0.0501
36	72	J	X-RAY DIFFRACTION	Local ncs	0.14359	0.0501
37	73	C	X-RAY DIFFRACTION	Local ncs	0.11407	0.0501
37	74	K	X-RAY DIFFRACTION	Local ncs	0.11407	0.0501
38	75	C	X-RAY DIFFRACTION	Local ncs	0.15486	0.0501
38	76	L	X-RAY DIFFRACTION	Local ncs	0.15486	0.0501
39	77	C	X-RAY DIFFRACTION	Local ncs	0.14423	0.0501
39	78	M	X-RAY DIFFRACTION	Local ncs	0.14423	0.0501
40	79	C	X-RAY DIFFRACTION	Local ncs	0.14735	0.0501
40	80	N	X-RAY DIFFRACTION	Local ncs	0.14735	0.0501
41	81	C	X-RAY DIFFRACTION	Local ncs	0.1403	0.0501
41	82	O	X-RAY DIFFRACTION	Local ncs	0.1403	0.0501
42	83	C	X-RAY DIFFRACTION	Local ncs	0.15723	0.05009
42	84	P	X-RAY DIFFRACTION	Local ncs	0.15723	0.05009
43	85	D	X-RAY DIFFRACTION	Local ncs	0.1515	0.0501
43	86	E	X-RAY DIFFRACTION	Local ncs	0.1515	0.0501
44	87	D	X-RAY DIFFRACTION	Local ncs	0.13096	0.0501
44	88	F	X-RAY DIFFRACTION	Local ncs	0.13096	0.0501
45	89	D	X-RAY DIFFRACTION	Local ncs	0.14524	0.0501
45	90	G	X-RAY DIFFRACTION	Local ncs	0.14524	0.0501
46	91	D	X-RAY DIFFRACTION	Local ncs	0.12601	0.0501
46	92	H	X-RAY DIFFRACTION	Local ncs	0.12601	0.0501
47	93	D	X-RAY DIFFRACTION	Local ncs	0.14862	0.0501
47	94	I	X-RAY DIFFRACTION	Local ncs	0.14862	0.0501
48	95	D	X-RAY DIFFRACTION	Local ncs	0.12584	0.0501
48	96	J	X-RAY DIFFRACTION	Local ncs	0.12584	0.0501
49	97	D	X-RAY DIFFRACTION	Local ncs	0.14707	0.05009
49	98	K	X-RAY DIFFRACTION	Local ncs	0.14707	0.05009
50	99	D	X-RAY DIFFRACTION	Local ncs	0.11799	0.0501
50	100	L	X-RAY DIFFRACTION	Local ncs	0.11799	0.0501
51	101	D	X-RAY DIFFRACTION	Local ncs	0.15413	0.05009
51	102	M	X-RAY DIFFRACTION	Local ncs	0.15413	0.05009
52	103	D	X-RAY DIFFRACTION	Local ncs	0.12288	0.0501
52	104	N	X-RAY DIFFRACTION	Local ncs	0.12288	0.0501
53	105	D	X-RAY DIFFRACTION	Local ncs	0.15138	0.0501
53	106	O	X-RAY DIFFRACTION	Local ncs	0.15138	0.0501
54	107	D	X-RAY DIFFRACTION	Local ncs	0.13906	0.0501
54	108	P	X-RAY DIFFRACTION	Local ncs	0.13906	0.0501
55	109	E	X-RAY DIFFRACTION	Local ncs	0.15581	0.0501
55	110	F	X-RAY DIFFRACTION	Local ncs	0.15581	0.0501
56	111	E	X-RAY DIFFRACTION	Local ncs	0.14291	0.0501
56	112	G	X-RAY DIFFRACTION	Local ncs	0.14291	0.0501
57	113	E	X-RAY DIFFRACTION	Local ncs	0.14619	0.0501
57	114	H	X-RAY DIFFRACTION	Local ncs	0.14619	0.0501
58	115	E	X-RAY DIFFRACTION	Local ncs	0.13593	0.0501
58	116	I	X-RAY DIFFRACTION	Local ncs	0.13593	0.0501
59	117	E	X-RAY DIFFRACTION	Local ncs	0.15075	0.05009
59	118	J	X-RAY DIFFRACTION	Local ncs	0.15075	0.05009
60	119	E	X-RAY DIFFRACTION	Local ncs	0.13828	0.0501
60	120	K	X-RAY DIFFRACTION	Local ncs	0.13828	0.0501
61	121	E	X-RAY DIFFRACTION	Local ncs	0.15662	0.0501
61	122	L	X-RAY DIFFRACTION	Local ncs	0.15662	0.0501
62	123	E	X-RAY DIFFRACTION	Local ncs	0.13316	0.0501
62	124	M	X-RAY DIFFRACTION	Local ncs	0.13316	0.0501
63	125	E	X-RAY DIFFRACTION	Local ncs	0.14863	0.05009
63	126	N	X-RAY DIFFRACTION	Local ncs	0.14863	0.05009
64	127	E	X-RAY DIFFRACTION	Local ncs	0.13241	0.0501
64	128	O	X-RAY DIFFRACTION	Local ncs	0.13241	0.0501
65	129	E	X-RAY DIFFRACTION	Local ncs	0.15522	0.05009
65	130	P	X-RAY DIFFRACTION	Local ncs	0.15522	0.05009
66	131	F	X-RAY DIFFRACTION	Local ncs	0.13456	0.0501
66	132	G	X-RAY DIFFRACTION	Local ncs	0.13456	0.0501
67	133	F	X-RAY DIFFRACTION	Local ncs	0.12782	0.0501
67	134	H	X-RAY DIFFRACTION	Local ncs	0.12782	0.0501
68	135	F	X-RAY DIFFRACTION	Local ncs	0.14197	0.0501
68	136	I	X-RAY DIFFRACTION	Local ncs	0.14197	0.0501
69	137	F	X-RAY DIFFRACTION	Local ncs	0.12575	0.0501
69	138	J	X-RAY DIFFRACTION	Local ncs	0.12575	0.0501
70	139	F	X-RAY DIFFRACTION	Local ncs	0.1404	0.0501
70	140	K	X-RAY DIFFRACTION	Local ncs	0.1404	0.0501
71	141	F	X-RAY DIFFRACTION	Local ncs	0.13432	0.0501
71	142	L	X-RAY DIFFRACTION	Local ncs	0.13432	0.0501
72	143	F	X-RAY DIFFRACTION	Local ncs	0.15101	0.0501
72	144	M	X-RAY DIFFRACTION	Local ncs	0.15101	0.0501
73	145	F	X-RAY DIFFRACTION	Local ncs	0.11583	0.0501
73	146	N	X-RAY DIFFRACTION	Local ncs	0.11583	0.0501
74	147	F	X-RAY DIFFRACTION	Local ncs	0.13995	0.0501
74	148	O	X-RAY DIFFRACTION	Local ncs	0.13995	0.0501
75	149	F	X-RAY DIFFRACTION	Local ncs	0.13942	0.0501
75	150	P	X-RAY DIFFRACTION	Local ncs	0.13942	0.0501
76	151	G	X-RAY DIFFRACTION	Local ncs	0.13913	0.0501
76	152	H	X-RAY DIFFRACTION	Local ncs	0.13913	0.0501
77	153	G	X-RAY DIFFRACTION	Local ncs	0.13763	0.0501
77	154	I	X-RAY DIFFRACTION	Local ncs	0.13763	0.0501
78	155	G	X-RAY DIFFRACTION	Local ncs	0.14172	0.05009
78	156	J	X-RAY DIFFRACTION	Local ncs	0.14172	0.05009
79	157	G	X-RAY DIFFRACTION	Local ncs	0.14465	0.0501
79	158	K	X-RAY DIFFRACTION	Local ncs	0.14465	0.0501
80	159	G	X-RAY DIFFRACTION	Local ncs	0.14591	0.0501
80	160	L	X-RAY DIFFRACTION	Local ncs	0.14591	0.0501
81	161	G	X-RAY DIFFRACTION	Local ncs	0.13583	0.0501
81	162	M	X-RAY DIFFRACTION	Local ncs	0.13583	0.0501
82	163	G	X-RAY DIFFRACTION	Local ncs	0.14014	0.0501
82	164	N	X-RAY DIFFRACTION	Local ncs	0.14014	0.0501
83	165	G	X-RAY DIFFRACTION	Local ncs	0.12503	0.0501
83	166	O	X-RAY DIFFRACTION	Local ncs	0.12503	0.0501
84	167	G	X-RAY DIFFRACTION	Local ncs	0.15017	0.0501
84	168	P	X-RAY DIFFRACTION	Local ncs	0.15017	0.0501
85	169	H	X-RAY DIFFRACTION	Local ncs	0.14882	0.0501
85	170	I	X-RAY DIFFRACTION	Local ncs	0.14882	0.0501
86	171	H	X-RAY DIFFRACTION	Local ncs	0.14063	0.0501
86	172	J	X-RAY DIFFRACTION	Local ncs	0.14063	0.0501
87	173	H	X-RAY DIFFRACTION	Local ncs	0.15158	0.05009
87	174	K	X-RAY DIFFRACTION	Local ncs	0.15158	0.05009
88	175	H	X-RAY DIFFRACTION	Local ncs	0.12833	0.0501
88	176	L	X-RAY DIFFRACTION	Local ncs	0.12833	0.0501
89	177	H	X-RAY DIFFRACTION	Local ncs	0.14645	0.0501
89	178	M	X-RAY DIFFRACTION	Local ncs	0.14645	0.0501
90	179	H	X-RAY DIFFRACTION	Local ncs	0.12354	0.0501
90	180	N	X-RAY DIFFRACTION	Local ncs	0.12354	0.0501
91	181	H	X-RAY DIFFRACTION	Local ncs	0.13989	0.0501
91	182	O	X-RAY DIFFRACTION	Local ncs	0.13989	0.0501
92	183	H	X-RAY DIFFRACTION	Local ncs	0.14067	0.0501
92	184	P	X-RAY DIFFRACTION	Local ncs	0.14067	0.0501
93	185	I	X-RAY DIFFRACTION	Local ncs	0.14968	0.05009
93	186	J	X-RAY DIFFRACTION	Local ncs	0.14968	0.05009
94	187	I	X-RAY DIFFRACTION	Local ncs	0.12619	0.0501
94	188	K	X-RAY DIFFRACTION	Local ncs	0.12619	0.0501
95	189	I	X-RAY DIFFRACTION	Local ncs	0.1522	0.0501
95	190	L	X-RAY DIFFRACTION	Local ncs	0.1522	0.0501
96	191	I	X-RAY DIFFRACTION	Local ncs	0.1357	0.0501
96	192	M	X-RAY DIFFRACTION	Local ncs	0.1357	0.0501
97	193	I	X-RAY DIFFRACTION	Local ncs	0.14477	0.0501
97	194	N	X-RAY DIFFRACTION	Local ncs	0.14477	0.0501
98	195	I	X-RAY DIFFRACTION	Local ncs	0.13218	0.0501
98	196	O	X-RAY DIFFRACTION	Local ncs	0.13218	0.0501
99	197	I	X-RAY DIFFRACTION	Local ncs	0.15676	0.05009
99	198	P	X-RAY DIFFRACTION	Local ncs	0.15676	0.05009
100	199	J	X-RAY DIFFRACTION	Local ncs	0.14385	0.0501
100	200	K	X-RAY DIFFRACTION	Local ncs	0.14385	0.0501
101	201	J	X-RAY DIFFRACTION	Local ncs	0.13105	0.0501
101	202	L	X-RAY DIFFRACTION	Local ncs	0.13105	0.0501
102	203	J	X-RAY DIFFRACTION	Local ncs	0.14961	0.05009
102	204	M	X-RAY DIFFRACTION	Local ncs	0.14961	0.05009
103	205	J	X-RAY DIFFRACTION	Local ncs	0.13437	0.0501
103	206	N	X-RAY DIFFRACTION	Local ncs	0.13437	0.0501
104	207	J	X-RAY DIFFRACTION	Local ncs	0.15348	0.05009
104	208	O	X-RAY DIFFRACTION	Local ncs	0.15348	0.05009
105	209	J	X-RAY DIFFRACTION	Local ncs	0.15015	0.05009
105	210	P	X-RAY DIFFRACTION	Local ncs	0.15015	0.05009
106	211	K	X-RAY DIFFRACTION	Local ncs	0.15183	0.0501
106	212	L	X-RAY DIFFRACTION	Local ncs	0.15183	0.0501
107	213	K	X-RAY DIFFRACTION	Local ncs	0.14421	0.0501
107	214	M	X-RAY DIFFRACTION	Local ncs	0.14421	0.0501
108	215	K	X-RAY DIFFRACTION	Local ncs	0.14913	0.05009
108	216	N	X-RAY DIFFRACTION	Local ncs	0.14913	0.05009
109	217	K	X-RAY DIFFRACTION	Local ncs	0.13691	0.0501
109	218	O	X-RAY DIFFRACTION	Local ncs	0.13691	0.0501
110	219	K	X-RAY DIFFRACTION	Local ncs	0.15878	0.05009
110	220	P	X-RAY DIFFRACTION	Local ncs	0.15878	0.05009
111	221	L	X-RAY DIFFRACTION	Local ncs	0.1564	0.0501
111	222	M	X-RAY DIFFRACTION	Local ncs	0.1564	0.0501
112	223	L	X-RAY DIFFRACTION	Local ncs	0.12638	0.0501
112	224	N	X-RAY DIFFRACTION	Local ncs	0.12638	0.0501
113	225	L	X-RAY DIFFRACTION	Local ncs	0.14878	0.0501
113	226	O	X-RAY DIFFRACTION	Local ncs	0.14878	0.0501
114	227	L	X-RAY DIFFRACTION	Local ncs	0.13779	0.0501
114	228	P	X-RAY DIFFRACTION	Local ncs	0.13779	0.0501
115	229	M	X-RAY DIFFRACTION	Local ncs	0.15101	0.05009
115	230	N	X-RAY DIFFRACTION	Local ncs	0.15101	0.05009
116	231	M	X-RAY DIFFRACTION	Local ncs	0.13834	0.0501
116	232	O	X-RAY DIFFRACTION	Local ncs	0.13834	0.0501
117	233	M	X-RAY DIFFRACTION	Local ncs	0.15513	0.05009
117	234	P	X-RAY DIFFRACTION	Local ncs	0.15513	0.05009
118	235	N	X-RAY DIFFRACTION	Local ncs	0.14343	0.0501
118	236	O	X-RAY DIFFRACTION	Local ncs	0.14343	0.0501
119	237	N	X-RAY DIFFRACTION	Local ncs	0.13762	0.0501
119	238	P	X-RAY DIFFRACTION	Local ncs	0.13762	0.0501
120	239	O	X-RAY DIFFRACTION	Local ncs	0.15747	0.05009
120	240	P	X-RAY DIFFRACTION	Local ncs	0.15747	0.05009

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.639-2.707	0.288	424	0.186	8603	X-RAY DIFFRACTION	91.8031
2.707-2.782	0.286	323	0.193	8997	X-RAY DIFFRACTION	95.8256
2.782-2.862	0.304	471	0.186	8549	X-RAY DIFFRACTION	95.9574
2.862-2.95	0.234	481	0.164	8475	X-RAY DIFFRACTION	98.1695
2.95-3.047	0.25	460	0.183	8171	X-RAY DIFFRACTION	98.2694
3.047-3.154	0.32	453	0.201	7987	X-RAY DIFFRACTION	98.3683
3.154-3.273	0.3	432	0.186	7703	X-RAY DIFFRACTION	98.3795
3.273-3.406	0.259	353	0.194	7412	X-RAY DIFFRACTION	98.5406
3.406-3.558	0.23	376	0.178	7137	X-RAY DIFFRACTION	98.9464
3.558-3.731	0.203	444	0.179	6794	X-RAY DIFFRACTION	99.5461
3.731-3.933	0.268	397	0.187	6454	X-RAY DIFFRACTION	99.2899
3.933-4.172	0.203	272	0.188	6183	X-RAY DIFFRACTION	99.0031
4.172-4.459	0.2	228	0.156	5940	X-RAY DIFFRACTION	99.6124
4.459-4.816	0.196	223	0.147	5450	X-RAY DIFFRACTION	99.4565
4.816-5.275	0.178	261	0.16	5012	X-RAY DIFFRACTION	99.7163
5.275-5.897	0.245	284	0.189	4419	X-RAY DIFFRACTION	99.4082
5.897-6.808	0.274	163	0.205	4032	X-RAY DIFFRACTION	99.6674
6.808-8.334	0.156	204	0.161	3323	X-RAY DIFFRACTION	99.6891