PDB-8b7u: Bacterial chalcone isomerase H33A with taxifolin

Basic information

• Entry: Database: PDB / ID: 8b7u
• Title: Bacterial chalcone isomerase H33A with taxifolin
• Components: Chalcone isomerase
• Keywords: ISOMERASE / BACTERIAL CHALCONE ISOMERASE / FLAVONOIDS / Taxifoline
• Function / homology: Chalcone isomerase, N-terminal / Chalcone isomerase N-terminal domain / chalcone isomerase / chalcone isomerase activity / Chem-DQH / : / Chalcone isomerase
• Biological species: Eubacterium ramulus (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.8 Å
• Authors: Hinrichs, W. / Palm, G.J.

Funding support

1items

Organization	Grant number	Country
Not funded

Citation

Journal: Molecules / Year: 2022
Title: Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus .
Authors: Palm, G.J. / Thomsen, M. / Berndt, L. / Hinrichs, W.

#1: Journal: Acta Crystallogr D Biol Crystallogr / Year: 2015
Title: Structure and catalytic mechanism of the evolutionarily unique bacterial chalcone isomerase.
Authors: Thomsen, M. / Tuukkanen, A. / Dickerhoff, J. / Palm, G.J. / Kratzat, H. / Svergun, D.I. / Weisz, K. / Bornscheuer, U.T. / Hinrichs, W.

History

Deposition	Oct 3, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 23, 2022	Provider: repository / Type: Initial release
Revision 1.1	Dec 7, 2022	Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Chalcone isomerase

B: Chalcone isomerase

C: Chalcone isomerase

D: Chalcone isomerase

E: Chalcone isomerase

F: Chalcone isomerase

G: Chalcone isomerase

H: Chalcone isomerase

I: Chalcone isomerase

J: Chalcone isomerase

K: Chalcone isomerase

L: Chalcone isomerase

M: Chalcone isomerase

N: Chalcone isomerase

O: Chalcone isomerase

P: Chalcone isomerase

Q: Chalcone isomerase

R: Chalcone isomerase

hetero molecules

Summary:

• 598 kDa, 18 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	597,978	116
Polymers	584,475	18
Non-polymers	13,502	98
Water	2,306	128

1

A: Chalcone isomerase

B: Chalcone isomerase

K: Chalcone isomerase

L: Chalcone isomerase

M: Chalcone isomerase

N: Chalcone isomerase

hetero molecules

Summary:

• defined by author&software
• 199 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,438	40
Polymers	194,825	6
Non-polymers	4,612	34
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	35800 Å2
ΔGint	-231 kcal/mol
Surface area	50600 Å2
Method	PISA

2

C: Chalcone isomerase

D: Chalcone isomerase

E: Chalcone isomerase

F: Chalcone isomerase

G: Chalcone isomerase

H: Chalcone isomerase

hetero molecules

Summary:

• defined by author&software
• 200 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	199,715	44
Polymers	194,825	6
Non-polymers	4,890	38
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	37790 Å2
ΔGint	-264 kcal/mol
Surface area	50380 Å2
Method	PISA

3

I: Chalcone isomerase

J: Chalcone isomerase

O: Chalcone isomerase

P: Chalcone isomerase

Q: Chalcone isomerase

R: Chalcone isomerase

hetero molecules

Summary:

• defined by author&software
• 199 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	198,825	32
Polymers	194,825	6
Non-polymers	4,000	26
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	35010 Å2
ΔGint	-221 kcal/mol
Surface area	50670 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	187.582, 203.736, 560.388
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	24
Space group name H-M	I212121

Components on special symmetry positions

ID	Model	Components
1	1	H-1110- HOH

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: ALA / Beg label comp-ID: ALA / End auth comp-ID: ARG / End label comp-ID: ARG / Auth asym-ID: A / Label asym-ID: A / Auth seq-ID: 1 - 282 / Label seq-ID: 2 - 283

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

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 , 1 types, 18 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
Chalcone isomerase / Taxifolin isomerase

Details:

Mass: 32470.861 Da / Num. of mol.: 18 / Mutation: H33A
Source method: isolated from a genetically manipulated source
Details: Inactive variant, H33A / Source: (gene. exp.) Eubacterium ramulus (bacteria) / Gene: tai / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / Variant (production host): ROSETTA / References: UniProt: V9P0A9, chalcone isomerase

Non-polymers , 6 types, 226 molecules

#2: Chemical

A-1001 A-1002 B-1001 B-1002 C-1001 C-1002 D-1001 D-1002 E-1001 E-1002 F-1001 F-1002 G-1001 G-1002 H-1001 H-1002 I-1001 I-1002 J-1001 K-1001 ...
ChemComp-DQH / (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE / (2R,3R)-TRANS-DIHYDROQUERCETIN

Details:

Mass: 304.252 Da / Num. of mol.: 35 / Source method: obtained synthetically / Formula: C₁₅H₁₂O₇ / Feature type: SUBJECT OF INVESTIGATION

#3: Chemical

A-1003 B-1005 C-1005 C-1006 C-1007 D-1004 D-1005 E-1003 E-1004 F-1004 F-1005 F-1006 G-1003 G-1004 G-1005 G-1006 H-1004 H-1005 I-1004 I-1005 ...
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 47 / Source method: obtained synthetically / Formula: Cl

#4: Chemical

B-1003 C-1003 ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₈O₃

#5: Chemical

B-1004 C-1004 D-1003 F-1003 H-1003 I-1003 K-1003 R-1003
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO₄

#6: Chemical

B-1006 C-1008 D-1006 F-1007 G-1007 H-1006
ChemComp-K / POTASSIUM ION

Details:

Mass: 39.098 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: K

#7: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 128 / Source method: isolated from a natural source / Formula: H₂O

Details

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 4.95 ų/Da / Density % sol: 75.16 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 ; Details: 6.8 mg/ml CHI 50 mM Na phosphate, pH 6.8. Precipitant 1.5 M (NH4)2SO4, 0.2 M NaCl, 0.1 M HEPES pH 7.5. Hanging drop 2+2 ul. soaking for 10 min in 2.5 mM taxifolin (2.5% ethanol)

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: Nov 13, 2016
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9184 Å / Relative weight: 1
• Reflection: Resolution: 2.78→49.423 Å / Num. obs: 266311 / % possible obs: 99.3 % / Redundancy: 13.7 % / B_iso Wilson estimate: 42.4 Ų / CC_1/2: 0.99 / R_rim(I) all: 0.368 / Net I/σ(I): 9.3
• Reflection shell: Resolution: 2.78→2.95 Å / Redundancy: 13.3 % / Mean I/σ(I) obs: 1.76 / Num. unique obs: 42262 / CC_1/2: 0.24 / R_rim(I) all: 1.58 / % possible all: 98.2

Processing

Software

Name	Version	Classification
REFMAC	5.8.0352	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4D06

4d06

Resolution: 2.8→49.423 Å / Cor.coef. F_o:F_c: 0.929 / Cor.coef. F_o:F_c free: 0.926 / SU B: 28.308 / SU ML: 0.227 / Cross valid method: THROUGHOUT / ESU R: 0.374 / ESU R Free: 0.246
Details: Hydrogens have been added in their riding positions

	Rfactor	Num. reflection	% reflection
Rfree	0.2245	2736	1.05 %
Rwork	0.2134	257795	-
all	0.214	-	-
obs	-	260531	99.448 %

• 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: 66.89 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.431 Å2	-0 Å2	0 Å2
2-	-	-0.232 Å2	-0 Å2
3-	-	-	-0.199 Å2

Refinement step

Cycle: LAST / Resolution: 2.8→49.423 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	38176	0	875	128	39179

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.012	40318
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	35499
X-RAY DIFFRACTION	r_angle_refined_deg	1.331	1.651	54966
X-RAY DIFFRACTION	r_angle_other_deg	0.413	1.558	82804
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.01	5	4622
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	9.205	5	198
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.021	10	6354
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	15.628	10	1908
X-RAY DIFFRACTION	r_chiral_restr	0.056	0.2	5530
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	45201
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	8595
X-RAY DIFFRACTION	r_nbd_refined	0.209	0.2	7545
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.198	0.2	32815
X-RAY DIFFRACTION	r_nbtor_refined	0.189	0.2	19152
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.083	0.2	19868
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.136	0.2	805
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.264	0.2	16
X-RAY DIFFRACTION	r_nbd_other	0.204	0.2	86
X-RAY DIFFRACTION	r_mcbond_it	0.966	1.339	18596
X-RAY DIFFRACTION	r_mcbond_other	0.966	1.339	18596
X-RAY DIFFRACTION	r_mcangle_it	1.663	2	23182
X-RAY DIFFRACTION	r_mcangle_other	1.663	2	23183
X-RAY DIFFRACTION	r_scbond_it	1.991	1.596	21722
X-RAY DIFFRACTION	r_scbond_other	1.876	1.579	21691
X-RAY DIFFRACTION	r_scangle_it	2.787	2.364	31784
X-RAY DIFFRACTION	r_scangle_other	2.675	2.339	31737
X-RAY DIFFRACTION	r_lrange_it	7.95	16.411	45258
X-RAY DIFFRACTION	r_lrange_other	7.95	16.412	45259
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.028	0.05	8859
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.02	0.05	8888
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.028	0.05	8833
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.03	0.05	8858
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.039	0.05	8867
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.028	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.026	0.05	8873
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.025	0.05	8879
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.027	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.036	0.05	8846
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.024	0.05	8877
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.041	0.05	8847
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.03	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.022	0.05	8870
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.045	0.05	8810
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.041	0.05	8840
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.047	0.05	8818
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.024	0.05	8909
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.019	0.05	8937
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.037	0.05	8863
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.038	0.05	8881
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.017	0.05	8928
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.032	0.05	8911
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.026	0.05	8905
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.032	0.05	8886
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.035	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.023	0.05	8911
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.038	0.05	8837
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.036	0.05	8881
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.03	0.05	8831
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.04	0.05	8846
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.046	0.05	8822
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.038	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.022	0.05	8880
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.03	0.05	8893
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.032	0.05	8894
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.021	0.05	8898
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.023	0.05	8920
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.022	0.05	8919
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.024	0.05	8908
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.033	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.012	0.05	8946
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.036	0.05	8848
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.031	0.05	8888
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.026	0.05	8852
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.042	0.05	8816
X-RAY DIFFRACTION	r_ncsr_local_group_47	0.043	0.05	8829
X-RAY DIFFRACTION	r_ncsr_local_group_48	0.044	0.05	8843
X-RAY DIFFRACTION	r_ncsr_local_group_49	0.034	0.05	8892
X-RAY DIFFRACTION	r_ncsr_local_group_50	0.037	0.05	8855
X-RAY DIFFRACTION	r_ncsr_local_group_51	0.017	0.05	8905
X-RAY DIFFRACTION	r_ncsr_local_group_52	0.03	0.05	8886
X-RAY DIFFRACTION	r_ncsr_local_group_53	0.029	0.05	8879
X-RAY DIFFRACTION	r_ncsr_local_group_54	0.03	0.05	8860
X-RAY DIFFRACTION	r_ncsr_local_group_55	0.035	0.05	8894
X-RAY DIFFRACTION	r_ncsr_local_group_56	0.025	0.05	8879
X-RAY DIFFRACTION	r_ncsr_local_group_57	0.039	0.05	8860
X-RAY DIFFRACTION	r_ncsr_local_group_58	0.037	0.05	8856
X-RAY DIFFRACTION	r_ncsr_local_group_59	0.03	0.05	8849
X-RAY DIFFRACTION	r_ncsr_local_group_60	0.036	0.05	8870
X-RAY DIFFRACTION	r_ncsr_local_group_61	0.048	0.05	8795
X-RAY DIFFRACTION	r_ncsr_local_group_62	0.043	0.05	8841
X-RAY DIFFRACTION	r_ncsr_local_group_63	0.029	0.05	8877
X-RAY DIFFRACTION	r_ncsr_local_group_64	0.035	0.05	8860
X-RAY DIFFRACTION	r_ncsr_local_group_65	0.029	0.05	8912
X-RAY DIFFRACTION	r_ncsr_local_group_66	0.03	0.05	8878
X-RAY DIFFRACTION	r_ncsr_local_group_67	0.036	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_68	0.038	0.05	8890
X-RAY DIFFRACTION	r_ncsr_local_group_69	0.032	0.05	8891
X-RAY DIFFRACTION	r_ncsr_local_group_70	0.041	0.05	8875
X-RAY DIFFRACTION	r_ncsr_local_group_71	0.031	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_72	0.03	0.05	8871
X-RAY DIFFRACTION	r_ncsr_local_group_73	0.046	0.05	8828
X-RAY DIFFRACTION	r_ncsr_local_group_74	0.038	0.05	8835
X-RAY DIFFRACTION	r_ncsr_local_group_75	0.044	0.05	8832
X-RAY DIFFRACTION	r_ncsr_local_group_76	0.037	0.05	8870
X-RAY DIFFRACTION	r_ncsr_local_group_77	0.028	0.05	8917
X-RAY DIFFRACTION	r_ncsr_local_group_78	0.037	0.05	8892
X-RAY DIFFRACTION	r_ncsr_local_group_79	0.038	0.05	8886
X-RAY DIFFRACTION	r_ncsr_local_group_80	0.041	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_81	0.034	0.05	8906
X-RAY DIFFRACTION	r_ncsr_local_group_82	0.049	0.05	8871
X-RAY DIFFRACTION	r_ncsr_local_group_83	0.04	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_84	0.039	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_85	0.049	0.05	8811
X-RAY DIFFRACTION	r_ncsr_local_group_86	0.043	0.05	8853
X-RAY DIFFRACTION	r_ncsr_local_group_87	0.042	0.05	8873
X-RAY DIFFRACTION	r_ncsr_local_group_88	0.028	0.05	8895
X-RAY DIFFRACTION	r_ncsr_local_group_89	0.027	0.05	8884
X-RAY DIFFRACTION	r_ncsr_local_group_90	0.029	0.05	8877
X-RAY DIFFRACTION	r_ncsr_local_group_91	0.035	0.05	8848
X-RAY DIFFRACTION	r_ncsr_local_group_92	0.024	0.05	8897
X-RAY DIFFRACTION	r_ncsr_local_group_93	0.037	0.05	8847
X-RAY DIFFRACTION	r_ncsr_local_group_94	0.033	0.05	8869
X-RAY DIFFRACTION	r_ncsr_local_group_95	0.033	0.05	8847
X-RAY DIFFRACTION	r_ncsr_local_group_96	0.041	0.05	8856
X-RAY DIFFRACTION	r_ncsr_local_group_97	0.048	0.05	8831
X-RAY DIFFRACTION	r_ncsr_local_group_98	0.037	0.05	8859
X-RAY DIFFRACTION	r_ncsr_local_group_99	0.03	0.05	8917
X-RAY DIFFRACTION	r_ncsr_local_group_100	0.029	0.05	8910
X-RAY DIFFRACTION	r_ncsr_local_group_101	0.037	0.05	8878
X-RAY DIFFRACTION	r_ncsr_local_group_102	0.025	0.05	8920
X-RAY DIFFRACTION	r_ncsr_local_group_103	0.041	0.05	8863
X-RAY DIFFRACTION	r_ncsr_local_group_104	0.038	0.05	8896
X-RAY DIFFRACTION	r_ncsr_local_group_105	0.031	0.05	8849
X-RAY DIFFRACTION	r_ncsr_local_group_106	0.044	0.05	8809
X-RAY DIFFRACTION	r_ncsr_local_group_107	0.042	0.05	8866
X-RAY DIFFRACTION	r_ncsr_local_group_108	0.04	0.05	8861
X-RAY DIFFRACTION	r_ncsr_local_group_109	0.03	0.05	8908
X-RAY DIFFRACTION	r_ncsr_local_group_110	0.032	0.05	8887
X-RAY DIFFRACTION	r_ncsr_local_group_111	0.025	0.05	8916
X-RAY DIFFRACTION	r_ncsr_local_group_112	0.036	0.05	8856
X-RAY DIFFRACTION	r_ncsr_local_group_113	0.031	0.05	8886
X-RAY DIFFRACTION	r_ncsr_local_group_114	0.031	0.05	8848
X-RAY DIFFRACTION	r_ncsr_local_group_115	0.044	0.05	8810
X-RAY DIFFRACTION	r_ncsr_local_group_116	0.047	0.05	8834
X-RAY DIFFRACTION	r_ncsr_local_group_117	0.045	0.05	8838
X-RAY DIFFRACTION	r_ncsr_local_group_118	0.037	0.05	8873
X-RAY DIFFRACTION	r_ncsr_local_group_119	0.026	0.05	8910
X-RAY DIFFRACTION	r_ncsr_local_group_120	0.034	0.05	8874
X-RAY DIFFRACTION	r_ncsr_local_group_121	0.039	0.05	8884
X-RAY DIFFRACTION	r_ncsr_local_group_122	0.03	0.05	8844
X-RAY DIFFRACTION	r_ncsr_local_group_123	0.042	0.05	8828
X-RAY DIFFRACTION	r_ncsr_local_group_124	0.046	0.05	8831
X-RAY DIFFRACTION	r_ncsr_local_group_125	0.048	0.05	8839
X-RAY DIFFRACTION	r_ncsr_local_group_126	0.035	0.05	8876
X-RAY DIFFRACTION	r_ncsr_local_group_127	0.035	0.05	8882
X-RAY DIFFRACTION	r_ncsr_local_group_128	0.041	0.05	8851
X-RAY DIFFRACTION	r_ncsr_local_group_129	0.038	0.05	8869
X-RAY DIFFRACTION	r_ncsr_local_group_130	0.046	0.05	8832
X-RAY DIFFRACTION	r_ncsr_local_group_131	0.054	0.05	8802
X-RAY DIFFRACTION	r_ncsr_local_group_132	0.049	0.05	8811
X-RAY DIFFRACTION	r_ncsr_local_group_133	0.037	0.05	8868
X-RAY DIFFRACTION	r_ncsr_local_group_134	0.03	0.05	8898
X-RAY DIFFRACTION	r_ncsr_local_group_135	0.024	0.05	8853
X-RAY DIFFRACTION	r_ncsr_local_group_136	0.043	0.05	8815
X-RAY DIFFRACTION	r_ncsr_local_group_137	0.043	0.05	8833
X-RAY DIFFRACTION	r_ncsr_local_group_138	0.044	0.05	8844
X-RAY DIFFRACTION	r_ncsr_local_group_139	0.041	0.05	8849
X-RAY DIFFRACTION	r_ncsr_local_group_140	0.04	0.05	8869
X-RAY DIFFRACTION	r_ncsr_local_group_141	0.043	0.05	8853
X-RAY DIFFRACTION	r_ncsr_local_group_142	0.055	0.05	8807
X-RAY DIFFRACTION	r_ncsr_local_group_143	0.044	0.05	8825
X-RAY DIFFRACTION	r_ncsr_local_group_144	0.03	0.05	8852
X-RAY DIFFRACTION	r_ncsr_local_group_145	0.044	0.05	8796
X-RAY DIFFRACTION	r_ncsr_local_group_146	0.044	0.05	8831
X-RAY DIFFRACTION	r_ncsr_local_group_147	0.047	0.05	8821
X-RAY DIFFRACTION	r_ncsr_local_group_148	0.05	0.05	8836
X-RAY DIFFRACTION	r_ncsr_local_group_149	0.044	0.05	8817
X-RAY DIFFRACTION	r_ncsr_local_group_150	0.046	0.05	8818
X-RAY DIFFRACTION	r_ncsr_local_group_151	0.059	0.05	8778
X-RAY DIFFRACTION	r_ncsr_local_group_152	0.049	0.05	8818
X-RAY DIFFRACTION	r_ncsr_local_group_153	0.054	0.05	8799

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	0.02776	0.05011
1	2	A	X-RAY DIFFRACTION	Local ncs	0.02776	0.05011
2	3	A	X-RAY DIFFRACTION	Local ncs	0.02044	0.05011
2	4	A	X-RAY DIFFRACTION	Local ncs	0.02044	0.05011
3	5	A	X-RAY DIFFRACTION	Local ncs	0.02791	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.02791	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.03019	0.05011
4	8	A	X-RAY DIFFRACTION	Local ncs	0.03019	0.05011
5	9	A	X-RAY DIFFRACTION	Local ncs	0.03928	0.05011
5	10	A	X-RAY DIFFRACTION	Local ncs	0.03928	0.05011
6	11	A	X-RAY DIFFRACTION	Local ncs	0.02827	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.02827	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.02628	0.05011
7	14	A	X-RAY DIFFRACTION	Local ncs	0.02628	0.05011
8	15	A	X-RAY DIFFRACTION	Local ncs	0.02484	0.05011
8	16	A	X-RAY DIFFRACTION	Local ncs	0.02484	0.05011
9	17	A	X-RAY DIFFRACTION	Local ncs	0.02682	0.05011
9	18	A	X-RAY DIFFRACTION	Local ncs	0.02682	0.05011
10	19	A	X-RAY DIFFRACTION	Local ncs	0.03585	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.03585	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.02358	0.05011
11	22	A	X-RAY DIFFRACTION	Local ncs	0.02358	0.05011
12	23	A	X-RAY DIFFRACTION	Local ncs	0.04078	0.05011
12	24	A	X-RAY DIFFRACTION	Local ncs	0.04078	0.05011
13	25	A	X-RAY DIFFRACTION	Local ncs	0.03012	0.05011
13	26	A	X-RAY DIFFRACTION	Local ncs	0.03012	0.05011
14	27	A	X-RAY DIFFRACTION	Local ncs	0.02246	0.05011
14	28	A	X-RAY DIFFRACTION	Local ncs	0.02246	0.05011
15	29	A	X-RAY DIFFRACTION	Local ncs	0.0455	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.0455	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.04091	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.04091	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.04679	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.04679	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.02357	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.02357	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.01939	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.01939	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.03744	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.03744	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.0377	0.05011
21	42	A	X-RAY DIFFRACTION	Local ncs	0.0377	0.05011
22	43	A	X-RAY DIFFRACTION	Local ncs	0.01726	0.05011
22	44	A	X-RAY DIFFRACTION	Local ncs	0.01726	0.05011
23	45	A	X-RAY DIFFRACTION	Local ncs	0.03176	0.05011
23	46	A	X-RAY DIFFRACTION	Local ncs	0.03176	0.05011
24	47	A	X-RAY DIFFRACTION	Local ncs	0.02555	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.02555	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.03241	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.03241	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.03539	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.03539	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.0233	0.05011
27	54	A	X-RAY DIFFRACTION	Local ncs	0.0233	0.05011
28	55	A	X-RAY DIFFRACTION	Local ncs	0.03787	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.03787	0.05011
29	57	A	X-RAY DIFFRACTION	Local ncs	0.03644	0.05011
29	58	A	X-RAY DIFFRACTION	Local ncs	0.03644	0.05011
30	59	A	X-RAY DIFFRACTION	Local ncs	0.02992	0.05011
30	60	A	X-RAY DIFFRACTION	Local ncs	0.02992	0.05011
31	61	A	X-RAY DIFFRACTION	Local ncs	0.03952	0.05011
31	62	A	X-RAY DIFFRACTION	Local ncs	0.03952	0.05011
32	63	A	X-RAY DIFFRACTION	Local ncs	0.04565	0.05011
32	64	A	X-RAY DIFFRACTION	Local ncs	0.04565	0.05011
33	65	A	X-RAY DIFFRACTION	Local ncs	0.0379	0.05011
33	66	A	X-RAY DIFFRACTION	Local ncs	0.0379	0.05011
34	67	A	X-RAY DIFFRACTION	Local ncs	0.02178	0.05011
34	68	A	X-RAY DIFFRACTION	Local ncs	0.02178	0.05011
35	69	A	X-RAY DIFFRACTION	Local ncs	0.02984	0.05011
35	70	A	X-RAY DIFFRACTION	Local ncs	0.02984	0.05011
36	71	A	X-RAY DIFFRACTION	Local ncs	0.03168	0.05011
36	72	A	X-RAY DIFFRACTION	Local ncs	0.03168	0.05011
37	73	A	X-RAY DIFFRACTION	Local ncs	0.02069	0.05011
37	74	A	X-RAY DIFFRACTION	Local ncs	0.02069	0.05011
38	75	A	X-RAY DIFFRACTION	Local ncs	0.0227	0.05011
38	76	A	X-RAY DIFFRACTION	Local ncs	0.0227	0.05011
39	77	A	X-RAY DIFFRACTION	Local ncs	0.0218	0.05011
39	78	A	X-RAY DIFFRACTION	Local ncs	0.0218	0.05011
40	79	A	X-RAY DIFFRACTION	Local ncs	0.02357	0.05011
40	80	A	X-RAY DIFFRACTION	Local ncs	0.02357	0.05011
41	81	A	X-RAY DIFFRACTION	Local ncs	0.03293	0.05011
41	82	A	X-RAY DIFFRACTION	Local ncs	0.03293	0.05011
42	83	A	X-RAY DIFFRACTION	Local ncs	0.01201	0.05011
42	84	A	X-RAY DIFFRACTION	Local ncs	0.01201	0.05011
43	85	A	X-RAY DIFFRACTION	Local ncs	0.03594	0.05011
43	86	A	X-RAY DIFFRACTION	Local ncs	0.03594	0.05011
44	87	A	X-RAY DIFFRACTION	Local ncs	0.03105	0.05011
44	88	A	X-RAY DIFFRACTION	Local ncs	0.03105	0.05011
45	89	A	X-RAY DIFFRACTION	Local ncs	0.02551	0.05011
45	90	A	X-RAY DIFFRACTION	Local ncs	0.02551	0.05011
46	91	A	X-RAY DIFFRACTION	Local ncs	0.04159	0.05011
46	92	A	X-RAY DIFFRACTION	Local ncs	0.04159	0.05011
47	93	A	X-RAY DIFFRACTION	Local ncs	0.04271	0.05011
47	94	A	X-RAY DIFFRACTION	Local ncs	0.04271	0.05011
48	95	A	X-RAY DIFFRACTION	Local ncs	0.04398	0.05011
48	96	A	X-RAY DIFFRACTION	Local ncs	0.04398	0.05011
49	97	A	X-RAY DIFFRACTION	Local ncs	0.03383	0.05011
49	98	A	X-RAY DIFFRACTION	Local ncs	0.03383	0.05011
50	99	A	X-RAY DIFFRACTION	Local ncs	0.03729	0.05011
50	100	A	X-RAY DIFFRACTION	Local ncs	0.03729	0.05011
51	101	A	X-RAY DIFFRACTION	Local ncs	0.01746	0.05011
51	102	A	X-RAY DIFFRACTION	Local ncs	0.01746	0.05011
52	103	A	X-RAY DIFFRACTION	Local ncs	0.0303	0.05011
52	104	A	X-RAY DIFFRACTION	Local ncs	0.0303	0.05011
53	105	A	X-RAY DIFFRACTION	Local ncs	0.02875	0.05011
53	106	A	X-RAY DIFFRACTION	Local ncs	0.02875	0.05011
54	107	A	X-RAY DIFFRACTION	Local ncs	0.03036	0.05011
54	108	A	X-RAY DIFFRACTION	Local ncs	0.03036	0.05011
55	109	A	X-RAY DIFFRACTION	Local ncs	0.03526	0.05011
55	110	A	X-RAY DIFFRACTION	Local ncs	0.03526	0.05011
56	111	A	X-RAY DIFFRACTION	Local ncs	0.02463	0.05011
56	112	A	X-RAY DIFFRACTION	Local ncs	0.02463	0.05011
57	113	A	X-RAY DIFFRACTION	Local ncs	0.03918	0.05011
57	114	A	X-RAY DIFFRACTION	Local ncs	0.03918	0.05011
58	115	A	X-RAY DIFFRACTION	Local ncs	0.03701	0.05011
58	116	A	X-RAY DIFFRACTION	Local ncs	0.03701	0.05011
59	117	A	X-RAY DIFFRACTION	Local ncs	0.02993	0.05011
59	118	A	X-RAY DIFFRACTION	Local ncs	0.02993	0.05011
60	119	A	X-RAY DIFFRACTION	Local ncs	0.03555	0.05011
60	120	A	X-RAY DIFFRACTION	Local ncs	0.03555	0.05011
61	121	A	X-RAY DIFFRACTION	Local ncs	0.04838	0.05011
61	122	A	X-RAY DIFFRACTION	Local ncs	0.04838	0.05011
62	123	A	X-RAY DIFFRACTION	Local ncs	0.04304	0.05011
62	124	A	X-RAY DIFFRACTION	Local ncs	0.04304	0.05011
63	125	A	X-RAY DIFFRACTION	Local ncs	0.02889	0.05011
63	126	A	X-RAY DIFFRACTION	Local ncs	0.02889	0.05011
64	127	A	X-RAY DIFFRACTION	Local ncs	0.03548	0.05011
64	128	A	X-RAY DIFFRACTION	Local ncs	0.03548	0.05011
65	129	A	X-RAY DIFFRACTION	Local ncs	0.02907	0.05011
65	130	A	X-RAY DIFFRACTION	Local ncs	0.02907	0.05011
66	131	A	X-RAY DIFFRACTION	Local ncs	0.02961	0.05011
66	132	A	X-RAY DIFFRACTION	Local ncs	0.02961	0.05011
67	133	A	X-RAY DIFFRACTION	Local ncs	0.03628	0.05011
67	134	A	X-RAY DIFFRACTION	Local ncs	0.03628	0.05011
68	135	A	X-RAY DIFFRACTION	Local ncs	0.03795	0.05011
68	136	A	X-RAY DIFFRACTION	Local ncs	0.03795	0.05011
69	137	A	X-RAY DIFFRACTION	Local ncs	0.0321	0.05011
69	138	A	X-RAY DIFFRACTION	Local ncs	0.0321	0.05011
70	139	A	X-RAY DIFFRACTION	Local ncs	0.04081	0.05011
70	140	A	X-RAY DIFFRACTION	Local ncs	0.04081	0.05011
71	141	A	X-RAY DIFFRACTION	Local ncs	0.03135	0.05011
71	142	A	X-RAY DIFFRACTION	Local ncs	0.03135	0.05011
72	143	A	X-RAY DIFFRACTION	Local ncs	0.02998	0.05011
72	144	A	X-RAY DIFFRACTION	Local ncs	0.02998	0.05011
73	145	A	X-RAY DIFFRACTION	Local ncs	0.04559	0.05011
73	146	A	X-RAY DIFFRACTION	Local ncs	0.04559	0.05011
74	147	A	X-RAY DIFFRACTION	Local ncs	0.03841	0.05011
74	148	A	X-RAY DIFFRACTION	Local ncs	0.03841	0.05011
75	149	A	X-RAY DIFFRACTION	Local ncs	0.04388	0.05011
75	150	A	X-RAY DIFFRACTION	Local ncs	0.04388	0.05011
76	151	A	X-RAY DIFFRACTION	Local ncs	0.03715	0.05011
76	152	A	X-RAY DIFFRACTION	Local ncs	0.03715	0.05011
77	153	A	X-RAY DIFFRACTION	Local ncs	0.02819	0.05011
77	154	A	X-RAY DIFFRACTION	Local ncs	0.02819	0.05011
78	155	A	X-RAY DIFFRACTION	Local ncs	0.03661	0.05011
78	156	A	X-RAY DIFFRACTION	Local ncs	0.03661	0.05011
79	157	A	X-RAY DIFFRACTION	Local ncs	0.03775	0.05011
79	158	A	X-RAY DIFFRACTION	Local ncs	0.03775	0.05011
80	159	A	X-RAY DIFFRACTION	Local ncs	0.04077	0.05011
80	160	A	X-RAY DIFFRACTION	Local ncs	0.04077	0.05011
81	161	A	X-RAY DIFFRACTION	Local ncs	0.03362	0.05011
81	162	A	X-RAY DIFFRACTION	Local ncs	0.03362	0.05011
82	163	A	X-RAY DIFFRACTION	Local ncs	0.04906	0.05011
82	164	A	X-RAY DIFFRACTION	Local ncs	0.04906	0.05011
83	165	A	X-RAY DIFFRACTION	Local ncs	0.0401	0.05011
83	166	A	X-RAY DIFFRACTION	Local ncs	0.0401	0.05011
84	167	A	X-RAY DIFFRACTION	Local ncs	0.03882	0.05011
84	168	A	X-RAY DIFFRACTION	Local ncs	0.03882	0.05011
85	169	A	X-RAY DIFFRACTION	Local ncs	0.04893	0.05011
85	170	A	X-RAY DIFFRACTION	Local ncs	0.04893	0.05011
86	171	A	X-RAY DIFFRACTION	Local ncs	0.04342	0.05011
86	172	A	X-RAY DIFFRACTION	Local ncs	0.04342	0.05011
87	173	A	X-RAY DIFFRACTION	Local ncs	0.04189	0.05011
87	174	A	X-RAY DIFFRACTION	Local ncs	0.04189	0.05011
88	175	A	X-RAY DIFFRACTION	Local ncs	0.02775	0.05011
88	176	A	X-RAY DIFFRACTION	Local ncs	0.02775	0.05011
89	177	A	X-RAY DIFFRACTION	Local ncs	0.02724	0.05011
89	178	A	X-RAY DIFFRACTION	Local ncs	0.02724	0.05011
90	179	A	X-RAY DIFFRACTION	Local ncs	0.02915	0.05011
90	180	A	X-RAY DIFFRACTION	Local ncs	0.02915	0.05011
91	181	A	X-RAY DIFFRACTION	Local ncs	0.03467	0.05011
91	182	A	X-RAY DIFFRACTION	Local ncs	0.03467	0.05011
92	183	A	X-RAY DIFFRACTION	Local ncs	0.02364	0.05011
92	184	A	X-RAY DIFFRACTION	Local ncs	0.02364	0.05011
93	185	A	X-RAY DIFFRACTION	Local ncs	0.03671	0.05011
93	186	A	X-RAY DIFFRACTION	Local ncs	0.03671	0.05011
94	187	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
94	188	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
95	189	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
95	190	A	X-RAY DIFFRACTION	Local ncs	0.03341	0.05011
96	191	A	X-RAY DIFFRACTION	Local ncs	0.04098	0.05011
96	192	A	X-RAY DIFFRACTION	Local ncs	0.04098	0.05011
97	193	A	X-RAY DIFFRACTION	Local ncs	0.04833	0.05011
97	194	A	X-RAY DIFFRACTION	Local ncs	0.04833	0.05011
98	195	A	X-RAY DIFFRACTION	Local ncs	0.0372	0.05011
98	196	A	X-RAY DIFFRACTION	Local ncs	0.0372	0.05011
99	197	A	X-RAY DIFFRACTION	Local ncs	0.02999	0.05011
99	198	A	X-RAY DIFFRACTION	Local ncs	0.02999	0.05011
100	199	A	X-RAY DIFFRACTION	Local ncs	0.02934	0.05011
100	200	A	X-RAY DIFFRACTION	Local ncs	0.02934	0.05011
101	201	A	X-RAY DIFFRACTION	Local ncs	0.03707	0.05011
101	202	A	X-RAY DIFFRACTION	Local ncs	0.03707	0.05011
102	203	A	X-RAY DIFFRACTION	Local ncs	0.02543	0.05011
102	204	A	X-RAY DIFFRACTION	Local ncs	0.02543	0.05011
103	205	A	X-RAY DIFFRACTION	Local ncs	0.04093	0.05011
103	206	A	X-RAY DIFFRACTION	Local ncs	0.04093	0.05011
104	207	A	X-RAY DIFFRACTION	Local ncs	0.03817	0.05011
104	208	A	X-RAY DIFFRACTION	Local ncs	0.03817	0.05011
105	209	A	X-RAY DIFFRACTION	Local ncs	0.03085	0.05011
105	210	A	X-RAY DIFFRACTION	Local ncs	0.03085	0.05011
106	211	A	X-RAY DIFFRACTION	Local ncs	0.04446	0.05011
106	212	A	X-RAY DIFFRACTION	Local ncs	0.04446	0.05011
107	213	A	X-RAY DIFFRACTION	Local ncs	0.04171	0.05011
107	214	A	X-RAY DIFFRACTION	Local ncs	0.04171	0.05011
108	215	A	X-RAY DIFFRACTION	Local ncs	0.03976	0.05011
108	216	A	X-RAY DIFFRACTION	Local ncs	0.03976	0.05011
109	217	A	X-RAY DIFFRACTION	Local ncs	0.02967	0.05011
109	218	A	X-RAY DIFFRACTION	Local ncs	0.02967	0.05011
110	219	A	X-RAY DIFFRACTION	Local ncs	0.03181	0.05011
110	220	A	X-RAY DIFFRACTION	Local ncs	0.03181	0.05011
111	221	A	X-RAY DIFFRACTION	Local ncs	0.02488	0.05011
111	222	A	X-RAY DIFFRACTION	Local ncs	0.02488	0.05011
112	223	A	X-RAY DIFFRACTION	Local ncs	0.03648	0.05011
112	224	A	X-RAY DIFFRACTION	Local ncs	0.03648	0.05011
113	225	A	X-RAY DIFFRACTION	Local ncs	0.0312	0.05011
113	226	A	X-RAY DIFFRACTION	Local ncs	0.0312	0.05011
114	227	A	X-RAY DIFFRACTION	Local ncs	0.03109	0.05011
114	228	A	X-RAY DIFFRACTION	Local ncs	0.03109	0.05011
115	229	A	X-RAY DIFFRACTION	Local ncs	0.04418	0.05011
115	230	A	X-RAY DIFFRACTION	Local ncs	0.04418	0.05011
116	231	A	X-RAY DIFFRACTION	Local ncs	0.04723	0.05011
116	232	A	X-RAY DIFFRACTION	Local ncs	0.04723	0.05011
117	233	A	X-RAY DIFFRACTION	Local ncs	0.04479	0.05011
117	234	A	X-RAY DIFFRACTION	Local ncs	0.04479	0.05011
118	235	A	X-RAY DIFFRACTION	Local ncs	0.03653	0.05011
118	236	A	X-RAY DIFFRACTION	Local ncs	0.03653	0.05011
119	237	A	X-RAY DIFFRACTION	Local ncs	0.026	0.05011
119	238	A	X-RAY DIFFRACTION	Local ncs	0.026	0.05011
120	239	A	X-RAY DIFFRACTION	Local ncs	0.03386	0.05011
120	240	A	X-RAY DIFFRACTION	Local ncs	0.03386	0.05011
121	241	A	X-RAY DIFFRACTION	Local ncs	0.03852	0.05011
121	242	A	X-RAY DIFFRACTION	Local ncs	0.03852	0.05011
122	243	A	X-RAY DIFFRACTION	Local ncs	0.02964	0.05011
122	244	A	X-RAY DIFFRACTION	Local ncs	0.02964	0.05011
123	245	A	X-RAY DIFFRACTION	Local ncs	0.04168	0.05011
123	246	A	X-RAY DIFFRACTION	Local ncs	0.04168	0.05011
124	247	A	X-RAY DIFFRACTION	Local ncs	0.04601	0.05011
124	248	A	X-RAY DIFFRACTION	Local ncs	0.04601	0.05011
125	249	A	X-RAY DIFFRACTION	Local ncs	0.04791	0.05011
125	250	A	X-RAY DIFFRACTION	Local ncs	0.04791	0.05011
126	251	A	X-RAY DIFFRACTION	Local ncs	0.03521	0.05011
126	252	A	X-RAY DIFFRACTION	Local ncs	0.03521	0.05011
127	253	A	X-RAY DIFFRACTION	Local ncs	0.03544	0.05011
127	254	A	X-RAY DIFFRACTION	Local ncs	0.03544	0.05011
128	255	A	X-RAY DIFFRACTION	Local ncs	0.04117	0.05011
128	256	A	X-RAY DIFFRACTION	Local ncs	0.04117	0.05011
129	257	A	X-RAY DIFFRACTION	Local ncs	0.03844	0.05011
129	258	A	X-RAY DIFFRACTION	Local ncs	0.03844	0.05011
130	259	A	X-RAY DIFFRACTION	Local ncs	0.046	0.05011
130	260	A	X-RAY DIFFRACTION	Local ncs	0.046	0.05011
131	261	A	X-RAY DIFFRACTION	Local ncs	0.05402	0.05011
131	262	A	X-RAY DIFFRACTION	Local ncs	0.05402	0.05011
132	263	A	X-RAY DIFFRACTION	Local ncs	0.04855	0.05011
132	264	A	X-RAY DIFFRACTION	Local ncs	0.04855	0.05011
133	265	A	X-RAY DIFFRACTION	Local ncs	0.03665	0.05011
133	266	A	X-RAY DIFFRACTION	Local ncs	0.03665	0.05011
134	267	A	X-RAY DIFFRACTION	Local ncs	0.02955	0.05011
134	268	A	X-RAY DIFFRACTION	Local ncs	0.02955	0.05011
135	269	A	X-RAY DIFFRACTION	Local ncs	0.02433	0.05011
135	270	A	X-RAY DIFFRACTION	Local ncs	0.02433	0.05011
136	271	A	X-RAY DIFFRACTION	Local ncs	0.04304	0.05011
136	272	A	X-RAY DIFFRACTION	Local ncs	0.04304	0.05011
137	273	A	X-RAY DIFFRACTION	Local ncs	0.04267	0.05011
137	274	A	X-RAY DIFFRACTION	Local ncs	0.04267	0.05011
138	275	A	X-RAY DIFFRACTION	Local ncs	0.04384	0.05011
138	276	A	X-RAY DIFFRACTION	Local ncs	0.04384	0.05011
139	277	A	X-RAY DIFFRACTION	Local ncs	0.04082	0.05011
139	278	A	X-RAY DIFFRACTION	Local ncs	0.04082	0.05011
140	279	A	X-RAY DIFFRACTION	Local ncs	0.04048	0.05011
140	280	A	X-RAY DIFFRACTION	Local ncs	0.04048	0.05011
141	281	A	X-RAY DIFFRACTION	Local ncs	0.04339	0.05011
141	282	A	X-RAY DIFFRACTION	Local ncs	0.04339	0.05011
142	283	A	X-RAY DIFFRACTION	Local ncs	0.05488	0.05011
142	284	A	X-RAY DIFFRACTION	Local ncs	0.05488	0.05011
143	285	A	X-RAY DIFFRACTION	Local ncs	0.04448	0.05011
143	286	A	X-RAY DIFFRACTION	Local ncs	0.04448	0.05011
144	287	A	X-RAY DIFFRACTION	Local ncs	0.02983	0.05011
144	288	A	X-RAY DIFFRACTION	Local ncs	0.02983	0.05011
145	289	A	X-RAY DIFFRACTION	Local ncs	0.04444	0.05011
145	290	A	X-RAY DIFFRACTION	Local ncs	0.04444	0.05011
146	291	A	X-RAY DIFFRACTION	Local ncs	0.04436	0.05011
146	292	A	X-RAY DIFFRACTION	Local ncs	0.04436	0.05011
147	293	A	X-RAY DIFFRACTION	Local ncs	0.04728	0.05011
147	294	A	X-RAY DIFFRACTION	Local ncs	0.04728	0.05011
148	295	A	X-RAY DIFFRACTION	Local ncs	0.04994	0.05011
148	296	A	X-RAY DIFFRACTION	Local ncs	0.04994	0.05011
149	297	A	X-RAY DIFFRACTION	Local ncs	0.044	0.05011
149	298	A	X-RAY DIFFRACTION	Local ncs	0.044	0.05011
150	299	A	X-RAY DIFFRACTION	Local ncs	0.04591	0.05011
150	300	A	X-RAY DIFFRACTION	Local ncs	0.04591	0.05011
151	301	A	X-RAY DIFFRACTION	Local ncs	0.05859	0.05011
151	302	A	X-RAY DIFFRACTION	Local ncs	0.05859	0.05011
152	303	A	X-RAY DIFFRACTION	Local ncs	0.04872	0.05011
152	304	A	X-RAY DIFFRACTION	Local ncs	0.04872	0.05011
153	305	A	X-RAY DIFFRACTION	Local ncs	0.05403	0.05011
153	306	A	X-RAY DIFFRACTION	Local ncs	0.05403	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
2.8-2.872	0.389	198	0.374	18729	0.375	19173	0.89	0.896	98.7169	0.371
2.872-2.951	0.378	197	0.359	18513	0.359	18738	0.897	0.904	99.8506	0.354
2.951-3.036	0.349	190	0.35	17964	0.35	18173	0.91	0.91	99.8954	0.341
3.036-3.129	0.335	186	0.328	17451	0.328	17653	0.923	0.921	99.9094	0.313
3.129-3.231	0.336	180	0.312	16982	0.312	17169	0.91	0.929	99.9592	0.293
3.231-3.344	0.311	174	0.277	16384	0.278	16566	0.927	0.946	99.9517	0.254
3.344-3.47	0.279	168	0.263	15861	0.263	16038	0.945	0.953	99.9439	0.234
3.47-3.611	0.228	158	0.232	14927	0.232	15406	0.963	0.964	97.9164	0.203
3.611-3.771	0.232	156	0.204	14664	0.204	14825	0.964	0.972	99.9663	0.176
3.771-3.953	0.196	149	0.185	13999	0.186	14152	0.976	0.978	99.9717	0.159
3.953-4.166	0.18	142	0.165	13388	0.165	13534	0.98	0.983	99.9704	0.14
4.166-4.417	0.15	134	0.156	12623	0.156	12760	0.985	0.985	99.9765	0.131
4.417-4.719	0.157	123	0.147	11620	0.147	12065	0.986	0.987	97.3311	0.124
4.719-5.093	0.171	118	0.145	11110	0.145	11228	0.983	0.988	100	0.123
5.093-5.573	0.153	109	0.137	10265	0.138	10375	0.987	0.989	99.9904	0.117
5.573-6.221	0.192	99	0.155	9330	0.155	9429	0.98	0.985	100	0.132
6.221-7.165	0.16	85	0.162	8043	0.162	8367	0.984	0.984	97.1435	0.138
7.165-8.729	0.153	75	0.142	7069	0.142	7146	0.987	0.988	99.972	0.126
8.729-12.157	0.131	59	0.143	5580	0.143	5641	0.988	0.99	99.9645	0.137
12.157-49.423	0.188	35	0.241	3225	0.24	3404	0.981	0.967	95.7697	0.236

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	1.3254	0.0312	-0.2873	1.1239	-0.4336	1.0284	-0.0623	-0.1723	0.3192	0.1629	0.2049	0.3773	-0.3188	-0.3145	-0.1425	0.495	0.179	-0.0049	0.7746	0.1004	0.5527	23.564	105.953	86.892
2	1.5028	-0.1028	0.2814	0.8867	-0.0255	1.0677	-0.0877	0.2076	0.0628	-0.2044	0.1247	0.1214	-0.0805	-0.1241	-0.037	0.4103	-0.0075	-0.0269	0.5789	0.1009	0.3194	44.834	92.392	66.508
3	1.0245	0.0842	0.4697	0.8976	-0.338	1.0237	-0.0483	0.192	0.0052	-0.0315	0.0292	-0.1755	-0.0862	0.0777	0.0191	0.2944	-0.0079	0.0213	0.4289	0.0025	0.2743	85.911	75.141	85.201
4	0.8422	-0.4402	-0.0936	1.5458	-0.0555	0.4746	-0.0729	-0.0579	-0.1425	0.0828	0.058	0.1438	-0.0365	-0.1965	0.0149	0.2965	-0.0173	0.0196	0.4974	0.0285	0.2795	65.861	55.859	101.845
5	1.0474	-0.2902	0.0014	1.192	-0.0182	1.0711	-0.1966	-0.0629	0.3172	0.2228	0.0896	-0.1489	-0.4568	-0.1612	0.107	0.5961	0.1258	-0.1466	0.501	-0.0268	0.3836	71.252	107.06	105.127
6	0.7658	0.0393	0.1895	0.7523	-0.3197	0.6599	-0.1265	-0.2539	0.0472	0.3396	0.1338	0.0694	-0.1986	-0.3476	-0.0073	0.5672	0.2014	0.0353	0.7388	-0.0129	0.2953	51.986	87.665	122.628
7	0.8148	-0.3443	0.0717	0.9888	-0.1568	0.7588	-0.1008	-0.103	0.157	0.1674	0.0603	-0.2487	-0.2284	0.0674	0.0405	0.4916	0.0012	-0.1461	0.4925	-0.0514	0.4082	103.368	87.152	119.488
8	0.6504	0.3379	0.0139	0.5099	0.3474	0.9014	-0.0063	-0.1648	-0.0953	0.3508	0.0635	-0.0921	0.0564	-0.0694	-0.0572	0.6039	0.1258	-0.0627	0.5696	0.0376	0.2948	84.02	67.199	136.154
9	1.4711	-0.4446	-0.0802	1.9811	-0.2131	1.2094	-0.0043	-0.3772	0.0357	-0.0265	-0.0673	-0.3468	0.1235	0.4191	0.0716	0.5746	0.1991	0.0465	0.8921	0.0812	0.448	45.543	115.805	37.365
10	1.8313	-0.3616	0.0383	1.6028	-0.2475	1.6777	0.2736	0.2284	-0.6435	-0.7653	-0.1887	0.3054	0.6123	0.181	-0.0849	1.1765	0.3502	-0.1056	0.6866	-0.0609	0.6272	32.406	98.832	13.288
11	1.1578	0.0085	0.0655	1.1024	-0.1573	0.9221	-0.0406	-0.0322	-0.4202	-0.2023	0.2012	0.1686	0.198	-0.1471	-0.1606	0.427	-0.0365	-0.0362	0.6811	0.1298	0.5481	35.001	55.912	81.013
12	1.0498	0.002	0.419	0.8792	0.0022	0.7106	-0.0504	-0.3243	-0.1397	0.1179	0.1738	0.4019	0.0201	-0.4024	-0.1234	0.3958	0.0573	0.0921	1.0131	0.2754	0.6087	12.959	69.391	100.629
13	1.2046	0.6168	-0.0859	0.8743	0.4392	0.6398	-0.1456	0.1364	0.2947	-0.1497	0.1752	0.5276	-0.0258	-0.2511	-0.0296	0.4583	0.0008	-0.172	1.0667	0.4018	0.937	-6.138	85.462	68.901
14	1.6265	-0.0597	-0.0766	1.2103	-0.3151	0.5884	-0.1827	0.4343	-0.1315	-0.4939	0.2778	0.3382	0.1369	-0.1849	-0.0951	0.7129	-0.2286	-0.2335	1.0042	0.1258	0.5706	15.15	70.989	49.22
15	1.7226	-0.6968	-0.0093	2.2285	-0.7157	1.4331	-0.1576	-0.6538	-0.1051	0.4035	0.4197	0.6209	-0.1156	0.0054	-0.2621	0.6076	0.2263	0.1318	0.8377	0.0648	0.5667	9.267	130.602	47.432
16	2.1581	-1.0544	-0.0731	1.2355	0.2157	0.8873	0.1554	0.0656	-0.8579	-0.3953	-0.0112	1.071	0.3438	-0.1274	-0.1442	0.7883	0.0561	-0.3268	0.6155	0.11	1.2616	-4.008	112.748	23.848
17	1.8544	-1.0577	0.061	2.0637	-0.1678	0.6094	0.3469	-0.0356	0.7618	-0.3876	-0.2261	-0.4737	-0.082	0.2103	-0.1208	0.7263	0.126	0.2658	0.67	0.0251	0.7481	32.109	149.913	20.373
18	1.3221	-0.0269	-0.7532	0.4561	0.1852	1.3679	0.3088	0.6407	0.1323	-0.4641	-0.1336	0.1689	0.0285	-0.1932	-0.1752	1.0728	0.3516	-0.0662	0.9011	0.074	0.5351	18.285	133.043	-3.305

• Refinement TLS group: Selection: ALL