PDB-9hdf: Glucocorticoid Receptor Ligand Binding Domain in complex with dex...

Basic information

• Entry: Database: PDB / ID: 9hdf
• Title: Glucocorticoid Receptor Ligand Binding Domain in complex with dexamethasone

Components

• (Ancestral Glucocorticoid Receptor2 ligand binding ...) x 2
• Nuclear receptor subfamily 0 group B member 2

• Keywords: DNA BINDING PROTEIN / Nuclear Receptor / Glucocorticoid Receptor

Function / homology

Function:

peroxisome proliferator activated receptor binding / nuclear thyroid hormone receptor binding / bile acid and bile salt transport / animal organ regeneration / response to glucose / negative regulation of DNA-binding transcription factor activity / nuclear retinoid X receptor binding / cholesterol metabolic process / transcription regulator inhibitor activity / Notch signaling pathway / circadian regulation of gene expression / circadian rhythm / positive regulation of insulin secretion / Nuclear Receptor transcription pathway / transcription corepressor activity / response to ethanol / protein domain specific binding / negative regulation of gene expression / negative regulation of DNA-templated transcription / intracellular membrane-bounded organelle / positive regulation of gene expression / chromatin / positive regulation of DNA-templated transcription / protein-containing complex binding / negative regulation of transcription by RNA polymerase II / protein homodimerization activity / protein-containing complex / nucleoplasm / nucleus / cytoplasm

Domain/homology:

Nuclear receptor subfamily 0 group B member 1/2 / Nuclear hormone receptor / Nuclear hormone receptor, ligand-binding domain / Nuclear hormone receptor-like domain superfamily / Ligand-binding domain of nuclear hormone receptor / Nuclear receptor (NR) ligand-binding (LBD) domain profile. / Ligand binding domain of hormone receptors

Component:

CACODYLATE ION / DEXAMETHASONE / IMIDAZOLE / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Nuclear receptor subfamily 0 group B member 2

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.78 Å
• Authors: Alegre-Marti, A. / Jimenez-Panizo, A. / Fuentes-Prior, P. / Estebanez-Perpina, E.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: Nucleic Acids Res. / Year: 2025; Title: The multimerization pathway of the glucocorticoid receptor.; Authors: Alegre-Marti, A. / Jimenez-Panizo, A. / Lafuente, A.L. / Johnson, T.A. / Montoya-Novoa, I. / Peralta-Moreno, M.N. / Montanya-Valluguera, P. / Ponseti-Pons, J. / Abella, M. / Kim, S. / Diaz, M. / Vilaseca, M. / Perez, P. / Fernandez-Recio, J. / Rubio-Martinez, J. / Presman, D.M. / Hager, G.L. / Fuentes-Prior, P. / Estebanez-Perpina, E.

History

Deposition	Nov 12, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 12, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Ancestral Glucocorticoid Receptor2 ligand binding domain

B: Ancestral Glucocorticoid Receptor2 ligand binding domain

C: Ancestral Glucocorticoid Receptor2 ligand binding domain

D: Ancestral Glucocorticoid Receptor2 ligand binding domain

E: Ancestral Glucocorticoid Receptor2 ligand binding domain

F: Ancestral Glucocorticoid Receptor2 ligand binding domain

G: Ancestral Glucocorticoid Receptor2 ligand binding domain

H: Ancestral Glucocorticoid Receptor2 ligand binding domain

I: Ancestral Glucocorticoid Receptor2 ligand binding domain

J: Ancestral Glucocorticoid Receptor2 ligand binding domain

K: Ancestral Glucocorticoid Receptor2 ligand binding domain

L: Ancestral Glucocorticoid Receptor2 ligand binding domain

M: Ancestral Glucocorticoid Receptor2 ligand binding domain

N: Ancestral Glucocorticoid Receptor2 ligand binding domain

O: Ancestral Glucocorticoid Receptor2 ligand binding domain

P: Ancestral Glucocorticoid Receptor2 ligand binding domain

a: Nuclear receptor subfamily 0 group B member 2

b: Nuclear receptor subfamily 0 group B member 2

c: Nuclear receptor subfamily 0 group B member 2

d: Nuclear receptor subfamily 0 group B member 2

e: Nuclear receptor subfamily 0 group B member 2

f: Nuclear receptor subfamily 0 group B member 2

g: Nuclear receptor subfamily 0 group B member 2

h: Nuclear receptor subfamily 0 group B member 2

i: Nuclear receptor subfamily 0 group B member 2

j: Nuclear receptor subfamily 0 group B member 2

k: Nuclear receptor subfamily 0 group B member 2

l: Nuclear receptor subfamily 0 group B member 2

m: Nuclear receptor subfamily 0 group B member 2

n: Nuclear receptor subfamily 0 group B member 2

o: Nuclear receptor subfamily 0 group B member 2

p: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• 498 kDa, 32 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	497,635	123
Polymers	483,491	32
Non-polymers	14,143	91
Water	234	13

1

A: Ancestral Glucocorticoid Receptor2 ligand binding domain

a: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• Evidence: gel filtration
• 31.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,260	8
Polymers	30,212	2
Non-polymers	1,048	6
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3010 Å2
ΔGint	-15 kcal/mol
Surface area	12760 Å2
Method	PISA

2

B: Ancestral Glucocorticoid Receptor2 ligand binding domain

b: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,555	13
Polymers	30,228	2
Non-polymers	1,327	11
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3750 Å2
ΔGint	-34 kcal/mol
Surface area	12690 Å2
Method	PISA

3

C: Ancestral Glucocorticoid Receptor2 ligand binding domain

c: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,086	9
Polymers	30,212	2
Non-polymers	873	7
Water	0

Symmetry operations:

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

Calculated values:

Buried area	4230 Å2
ΔGint	-40 kcal/mol
Surface area	13390 Å2
Method	PISA

4

D: Ancestral Glucocorticoid Receptor2 ligand binding domain

d: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.3 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,279	8
Polymers	30,212	2
Non-polymers	1,067	6
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2230 Å2
ΔGint	-20 kcal/mol
Surface area	12840 Å2
Method	PISA

5

E: Ancestral Glucocorticoid Receptor2 ligand binding domain

e: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,138	9
Polymers	30,228	2
Non-polymers	910	7
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3070 Å2
ΔGint	-14 kcal/mol
Surface area	12880 Å2
Method	PISA

6

F: Ancestral Glucocorticoid Receptor2 ligand binding domain

f: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,815	6
Polymers	30,212	2
Non-polymers	603	4
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2040 Å2
ΔGint	-18 kcal/mol
Surface area	12700 Å2
Method	PISA

7

G: Ancestral Glucocorticoid Receptor2 ligand binding domain

g: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,605	3
Polymers	30,212	2
Non-polymers	392	1
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2120 Å2
ΔGint	-9 kcal/mol
Surface area	12510 Å2
Method	PISA

8

H: Ancestral Glucocorticoid Receptor2 ligand binding domain

h: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,936	5
Polymers	30,212	2
Non-polymers	724	3
Water	0

Symmetry operations:

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

Calculated values:

Buried area	1930 Å2
ΔGint	-12 kcal/mol
Surface area	12370 Å2
Method	PISA

9

I: Ancestral Glucocorticoid Receptor2 ligand binding domain

i: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,247	8
Polymers	30,212	2
Non-polymers	1,035	6
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	3210 Å2
ΔGint	-4 kcal/mol
Surface area	12670 Å2
Method	PISA

10

J: Ancestral Glucocorticoid Receptor2 ligand binding domain

j: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,405	11
Polymers	30,228	2
Non-polymers	1,177	9
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	3490 Å2
ΔGint	-14 kcal/mol
Surface area	12750 Å2
Method	PISA

11

K: Ancestral Glucocorticoid Receptor2 ligand binding domain

k: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,048	7
Polymers	30,228	2
Non-polymers	820	5
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2820 Å2
ΔGint	-9 kcal/mol
Surface area	12860 Å2
Method	PISA

12

L: Ancestral Glucocorticoid Receptor2 ligand binding domain

l: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.4 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,395	10
Polymers	30,212	2
Non-polymers	1,183	8
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3300 Å2
ΔGint	-11 kcal/mol
Surface area	12700 Å2
Method	PISA

13

M: Ancestral Glucocorticoid Receptor2 ligand binding domain

m: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 31.2 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	31,195	9
Polymers	30,212	2
Non-polymers	982	7
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2150 Å2
ΔGint	-9 kcal/mol
Surface area	12930 Å2
Method	PISA

14

N: Ancestral Glucocorticoid Receptor2 ligand binding domain

n: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,817	6
Polymers	30,228	2
Non-polymers	589	4
Water	0

Symmetry operations:

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

Calculated values:

Buried area	2690 Å2
ΔGint	-16 kcal/mol
Surface area	12910 Å2
Method	PISA

15

O: Ancestral Glucocorticoid Receptor2 ligand binding domain

o: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,919	6
Polymers	30,228	2
Non-polymers	691	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2260 Å2
ΔGint	-11 kcal/mol
Surface area	12500 Å2
Method	PISA

16

P: Ancestral Glucocorticoid Receptor2 ligand binding domain

p: Nuclear receptor subfamily 0 group B member 2

hetero molecules

Summary:

• defined by software
• 30.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	30,935	5
Polymers	30,212	2
Non-polymers	723	3
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	2950 Å2
ΔGint	-4 kcal/mol
Surface area	12530 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	264.410, 265.464, 109.671
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P21212

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	2
3	3
4	4
5	5
6	6
7	7
8	8
9	9
10	10
11	11
12	12
13	13
14	14
15	15
16	16
17	17
18	18
19	19
20	20
21	21
22	22
23	23
24	24
25	25
26	26
27	27
28	28
29	29
30	30
31	31
32	32
33	33
34	34
35	35
36	36
37	37
38	38
39	39
40	40
41	41
42	42
43	43
44	44
45	45
46	46
47	47
48	48
49	49
50	50
51	51
52	52
53	53
54	54
55	55
56	56
57	57
58	58
59	59
60	60
61	61
62	62
63	63
64	64
65	65
66	66
67	67
68	68
69	69
70	70
71	71
72	72
73	73
74	74
75	75
76	76
77	77
78	78
79	79
80	80
81	81
82	82
83	83
84	84
85	85
86	86
87	87
88	88
89	89
90	90
91	91
92	92
93	93
94	94
95	95
96	96
97	97
98	98
99	99
100	100
101	101
102	102
103	103
104	104
105	105
106	106
107	107
108	108
109	109
110	110
111	111
112	112
113	113
114	114
115	115
116	116
117	117
118	118
119	119
120	120
121	121
122	122
123	123
124	124
125	125
126	126
127	127
128	128
129	129
130	130
131	131
132	132
133	133
134	134
135	135
136	136
137	137
138	138
139	139
140	140
141	141
142	142
143	143
144	144
145	145
146	146
147	147
148	148
149	149
150	150
151	151
152	152
153	153
154	154
155	155
156	156
157	157
158	158
159	159
160	160
161	161
162	162
163	163
164	164
165	165
166	166
167	167
168	168
169	169
170	170
171	171
172	172
173	173
174	174
175	175
176	176
177	177
178	178
179	179
180	180
181	181
182	182
183	183
184	184
185	185
186	186
187	187
188	188
189	189
190	190
191	191
192	192
193	193
194	194
195	195
196	196
197	197
198	198
199	199
200	200
201	201
202	202
203	203
204	204
205	205
206	206
207	207
208	208
209	209
210	210
211	211
212	212
213	213
214	214
215	215
216	216
217	217
218	218
219	219
220	220
221	221
222	222
223	223
224	224
225	225
226	226
227	227
228	228
229	229
230	230
231	231
232	232
233	233
234	234
235	235
236	236
237	237
238	238
239	239
240	240
241	241
242	242
243	243
244	244
245	245
246	246
247	247
248	248
249	249
250	250
251	251
252	252
253	253
254	254
255	255
256	256
257	257
258	258
259	259
260	260
261	261
262	262
263	263
264	264
265	265
266	266
267	267
268	268
269	269
270	270
271	271
272	272
273	273
274	274
275	275
276	276
277	277
278	278
279	279
280	280
281	281
282	282
283	283
284	284
285	285
286	286
287	287
288	288
289	289
290	290
291	291
292	292
293	293
294	294
295	295
296	296
297	297
298	298
299	299
300	300
301	301
302	302
303	303
304	304
305	305
306	306
307	307
308	308
309	309
310	310
311	311
312	312
313	313
314	314
315	315
316	316
317	317
318	318
319	319
320	320
321	321
322	322
323	323
324	324
325	325
326	326
327	327
328	328
329	329
330	330
331	331
332	332
333	333
334	334
335	335
336	336
337	337
338	338
339	339
340	340
341	341
342	342
343	343
344	344
345	345
346	346
347	347
348	348
349	349
350	350
351	351
352	352
353	353
354	354
355	355
356	356
357	357
358	358
359	359
360	360
361	361
362	362
363	363
364	364
365	365
366	366
367	367
368	368
369	369
370	370
371	371
372	372
373	373
374	374
375	375
376	376
377	377
378	378
379	379
380	380
381	381
382	382
383	383
384	384
385	385
386	386
387	387
388	388
389	389
390	390

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390

Components

Ancestral Glucocorticoid Receptor2 ligand binding ... , 2 types, 16 molecules A C D F G H I L M P B E J K N O

#1: Protein

A C D F G H I L M P
Ancestral Glucocorticoid Receptor2 ligand binding domain

Details:

Mass: 28649.363 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)

#2: Protein

B E J K N O
Ancestral Glucocorticoid Receptor2 ligand binding domain

Details:

Mass: 28665.363 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)

Protein/peptide , 1 types, 16 molecules a b c d e f g h i j k l m n o p

#3: Protein/peptide

a b c d e f g h i j k l m n o p
Nuclear receptor subfamily 0 group B member 2 / Orphan nuclear receptor SHP / Small heterodimer partner

Details:

Mass: 1562.831 Da / Num. of mol.: 16 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: Q15466

Non-polymers , 11 types, 104 molecules

#4: Chemical

A-1001 B-802 C-1001 D-802 E-1001 F-1001 G-1001 H-802 I-1001 J-802 K-802 L-1001 M-802 N-1001 O-1001 P-1001
ChemComp-DEX / DEXAMETHASONE / 9A-FLUORO-16BETA-METHYLPREDNISOLONE

Details:

Mass: 392.461 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₂₂H₂₉FO₅

#5: Chemical

A-1002 D-801 E-1002 H-801 I-1002 K-803 M-803 O-1002
ChemComp-CAC / CACODYLATE ION / dimethylarsinate

Details:

Mass: 136.989 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆AsO₂

#6: Chemical

A-1003 B-804 D-804 I-1004 J-803 L-1003 P-1002
ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES

Details:

Mass: 238.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Comment: pH buffer*YM

#7: Chemical

A-1004 A-1005 B-805 C-1002 C-1003 E-1003 E-1004 E-1005 I-1005 J-804 J-805 J-806 K-804 K-805 L-1004 L-1005 M-801 N-1002 O-1003 P-1003
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C₃H₈O₃

#8: Chemical

A-1006 B-808 C-1005 C-1006 J-801
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄

#9: Chemical

B-801 B-809 B-810 C-1007 D-805 E-1007 F-1004 J-809 L-1008 M-807 N-1004
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Cl

#10: Chemical

B-803 D-803 H-803 L-1002
ChemComp-PG4 / TETRAETHYLENE GLYCOL

Details:

Mass: 194.226 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM

#11: Chemical

B-806 B-807 C-1004 E-1006 F-1003 I-1006 J-807 J-808 L-1006 L-1007 M-806 N-1003 O-1004 b-101 d-101
ChemComp-IMD / IMIDAZOLE

Details:

Mass: 69.085 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₃H₅N₂

#12: Chemical

F-1002 I-1003 K-801 M-805
ChemComp-PEG / DI(HYDROXYETHYL)ETHER

Details:

Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#13: Chemical

M-804 ChemComp-PGE / TRIETHYLENE GLYCOL

Details:

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

#14: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Formula: H₂O

Details

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.99 ų/Da / Density % sol: 69.18 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop; Details: 0.085 M sodium cacodylate trihydrate, pH 6.5, 0.17 M ammonium sulfate, 25.5% (w/v) polyethylene glycol 8000 and 15% (v/v) glycerol

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 0.979 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 27, 2023
• Radiation: Monochromator: Si(111) channel-cut, cryocooled / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1
• Reflection: Resolution: 2.78→101.57 Å / Num. obs: 187084 / % possible obs: 96.8 % / Redundancy: 6 % / CC_1/2: 0.996 / R_merge(I) obs: 0.128 / R_pim(I) all: 0.054 / Net I/σ(I): 9.9
• Reflection shell: Resolution: 2.78→2.83 Å / Redundancy: 4.4 % / R_merge(I) obs: 1.683 / Num. unique obs: 8378 / CC_1/2: 0.318 / R_pim(I) all: 0.803

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
Aimless		data scaling
iMOSFLM		data reduction
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.78→101.57 Å / Cor.coef. F_o:F_c: 0.948 / Cor.coef. F_o:F_c free: 0.932 / SU B: 13.872 / SU ML: 0.252 / Cross valid method: THROUGHOUT / ESU R: 0.513 / ESU R Free: 0.298 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.24431	1946	1 %	RANDOM
Rwork	0.21117	-	-	-
obs	0.21151	185038	96.35 %	-

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

Displacement parameters

B_iso mean: 68.427 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.49 Å2	-0 Å2	-0 Å2
2-	-	-0.79 Å2	0 Å2
3-	-	-	1.28 Å2

Refinement step

Cycle: 1 / Resolution: 2.78→101.57 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	33635	0	909	13	34557

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.012	35275
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.607	1.627	47688
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.165	5	4125
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.152	22.559	1645
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.964	15	6411
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.633	15	178
X-RAY DIFFRACTION	r_chiral_restr	0.126	0.2	4431
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	25314
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	6.754	6.497	16632
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	10.053	9.721	20713
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	8.256	7.001	18643
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined	17.035		145407
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	2833	0.05
1	2	B	2833	0.05
2	1	A	4767	0.08
2	2	B	4767	0.08
3	1	A	8116	0.08
3	2	C	8116	0.08
4	1	A	8140	0.08
4	2	D	8140	0.08
5	1	A	2789	0.07
5	2	E	2789	0.07
6	1	A	2523	0.06
6	2	E	2523	0.06
7	1	A	1985	0.07
7	2	E	1985	0.07
8	1	A	8083	0.08
8	2	F	8083	0.08
9	1	A	8167	0.07
9	2	G	8167	0.07
10	1	A	5771	0.07
10	2	H	5771	0.07
11	1	A	1982	0.08
11	2	H	1982	0.08
12	1	A	8167	0.07
12	2	I	8167	0.07
13	1	A	2803	0.06
13	2	J	2803	0.06
14	1	A	4750	0.09
14	2	J	4750	0.09
15	1	A	2786	0.07
15	2	K	2786	0.07
16	1	A	2555	0.05
16	2	K	2555	0.05
17	1	A	1974	0.08
17	2	K	1974	0.08
18	1	A	8136	0.08
18	2	L	8136	0.08
19	1	A	8065	0.08
19	2	M	8065	0.08
20	1	A	2824	0.05
20	2	N	2824	0.05
21	1	A	2493	0.09
21	2	N	2493	0.09
22	1	A	1989	0.09
22	2	N	1989	0.09
23	1	A	2749	0.08
23	2	O	2749	0.08
24	1	A	2510	0.08
24	2	O	2510	0.08
25	1	A	1983	0.08
25	2	O	1983	0.08
26	1	A	5834	0.05
26	2	P	5834	0.05
27	1	A	1925	0.09
27	2	P	1925	0.09
28	1	B	2801	0.06
28	2	C	2801	0.06
29	1	B	2790	0.08
29	2	D	2790	0.08
30	1	B	2814	0.06
30	2	E	2814	0.06
31	1	B	2802	0.08
31	2	F	2802	0.08
32	1	B	2797	0.06
32	2	G	2797	0.06
33	1	B	2805	0.07
33	2	H	2805	0.07
34	1	B	2812	0.06
34	2	I	2812	0.06
35	1	B	2840	0.05
35	2	J	2840	0.05
36	1	B	2809	0.07
36	2	K	2809	0.07
37	1	B	2822	0.06
37	2	L	2822	0.06
38	1	B	2780	0.07
38	2	M	2780	0.07
39	1	B	2835	0.07
39	2	N	2835	0.07
40	1	B	2777	0.08
40	2	O	2777	0.08
41	1	B	2809	0.06
41	2	P	2809	0.06
42	1	B	4745	0.08
42	2	C	4745	0.08
43	1	B	4824	0.07
43	2	D	4824	0.07
44	1	B	2539	0.06
44	2	E	2539	0.06
45	1	B	1987	0.07
45	2	E	1987	0.07
46	1	B	4774	0.07
46	2	F	4774	0.07
47	1	B	4871	0.04
47	2	G	4871	0.04
48	1	B	2510	0.09
48	2	H	2510	0.09
49	1	B	1952	0.11
49	2	H	1952	0.11
50	1	B	4890	0.05
50	2	I	4890	0.05
51	1	B	4766	0.09
51	2	J	4766	0.09
52	1	B	2545	0.06
52	2	K	2545	0.06
53	1	B	1964	0.09
53	2	K	1964	0.09
54	1	B	4859	0.06
54	2	L	4859	0.06
55	1	B	4838	0.06
55	2	M	4838	0.06
56	1	B	2514	0.09
56	2	N	2514	0.09
57	1	B	1964	0.1
57	2	N	1964	0.1
58	1	B	2524	0.08
58	2	O	2524	0.08
59	1	B	1993	0.08
59	2	O	1993	0.08
60	1	B	2549	0.06
60	2	P	2549	0.06
61	1	B	1953	0.06
61	2	P	1953	0.06
62	1	C	8045	0.09
62	2	D	8045	0.09
63	1	C	2769	0.07
63	2	E	2769	0.07
64	1	C	2526	0.07
64	2	E	2526	0.07
65	1	C	1953	0.1
65	2	E	1953	0.1
66	1	C	7939	0.09
66	2	F	7939	0.09
67	1	C	8084	0.09
67	2	G	8084	0.09
68	1	C	5708	0.08
68	2	H	5708	0.08
69	1	C	1914	0.11
69	2	H	1914	0.11
70	1	C	8088	0.09
70	2	I	8088	0.09
71	1	C	2790	0.06
71	2	J	2790	0.06
72	1	C	4795	0.09
72	2	J	4795	0.09
73	1	C	2765	0.07
73	2	K	2765	0.07
74	1	C	2530	0.07
74	2	K	2530	0.07
75	1	C	1953	0.11
75	2	K	1953	0.11
76	1	C	8123	0.09
76	2	L	8123	0.09
77	1	C	7993	0.09
77	2	M	7993	0.09
78	1	C	2787	0.07
78	2	N	2787	0.07
79	1	C	2501	0.09
79	2	N	2501	0.09
80	1	C	1944	0.1
80	2	N	1944	0.1
81	1	C	2749	0.08
81	2	O	2749	0.08
82	1	C	2506	0.09
82	2	O	2506	0.09
83	1	C	1957	0.1
83	2	O	1957	0.1
84	1	C	5795	0.07
84	2	P	5795	0.07
85	1	C	1914	0.08
85	2	P	1914	0.08
86	1	D	2772	0.09
86	2	E	2772	0.09
87	1	D	2523	0.08
87	2	E	2523	0.08
88	1	D	1965	0.08
88	2	E	1965	0.08
89	1	D	8077	0.08
89	2	F	8077	0.08
90	1	D	8201	0.08
90	2	G	8201	0.08
91	1	D	5711	0.09
91	2	H	5711	0.09
92	1	D	1944	0.1
92	2	H	1944	0.1
93	1	D	8184	0.07
93	2	I	8184	0.07
94	1	D	2770	0.09
94	2	J	2770	0.09
95	1	D	4723	0.09
95	2	J	4723	0.09
96	1	D	2781	0.08
96	2	K	2781	0.08
97	1	D	2543	0.07
97	2	K	2543	0.07
98	1	D	1977	0.09
98	2	K	1977	0.09
99	1	D	8187	0.08
99	2	L	8187	0.08
100	1	D	8106	0.08
100	2	M	8106	0.08
101	1	D	2804	0.05
101	2	N	2804	0.05
102	1	D	2512	0.08
102	2	N	2512	0.08
103	1	D	1972	0.1
103	2	N	1972	0.1
104	1	D	2755	0.08
104	2	O	2755	0.08
105	1	D	2526	0.06
105	2	O	2526	0.06
106	1	D	1978	0.09
106	2	O	1978	0.09
107	1	D	5788	0.07
107	2	P	5788	0.07
108	1	D	1910	0.09
108	2	P	1910	0.09
109	1	E	2789	0.08
109	2	F	2789	0.08
110	1	E	2769	0.08
110	2	G	2769	0.08
111	1	E	2789	0.08
111	2	H	2789	0.08
112	1	E	2792	0.07
112	2	I	2792	0.07
113	1	E	2794	0.07
113	2	J	2794	0.07
114	1	E	2824	0.07
114	2	K	2824	0.07
115	1	E	2789	0.08
115	2	L	2789	0.08
116	1	E	2762	0.07
116	2	M	2762	0.07
117	1	E	2799	0.09
117	2	N	2799	0.09
118	1	E	2765	0.09
118	2	O	2765	0.09
119	1	E	2764	0.07
119	2	P	2764	0.07
120	1	E	2532	0.06
120	2	F	2532	0.06
121	1	E	2532	0.06
121	2	G	2532	0.06
122	1	E	2519	0.08
122	2	H	2519	0.08
123	1	E	2525	0.06
123	2	I	2525	0.06
124	1	E	2516	0.08
124	2	J	2516	0.08
125	1	E	2575	0.06
125	2	K	2575	0.06
126	1	E	2537	0.07
126	2	L	2537	0.07
127	1	E	2531	0.06
127	2	M	2531	0.06
128	1	E	2530	0.11
128	2	N	2530	0.11
129	1	E	2539	0.08
129	2	O	2539	0.08
130	1	E	2534	0.07
130	2	P	2534	0.07
131	1	E	1965	0.08
131	2	F	1965	0.08
132	1	E	1998	0.07
132	2	G	1998	0.07
133	1	E	1944	0.08
133	2	H	1944	0.08
134	1	E	1982	0.08
134	2	I	1982	0.08
135	1	E	1952	0.09
135	2	J	1952	0.09
136	1	E	2003	0.08
136	2	K	2003	0.08
137	1	E	1969	0.08
137	2	L	1969	0.08
138	1	E	1943	0.09
138	2	M	1943	0.09
139	1	E	1946	0.09
139	2	N	1946	0.09
140	1	E	2020	0.08
140	2	O	2020	0.08
141	1	E	1939	0.08
141	2	P	1939	0.08
142	1	F	8127	0.08
142	2	G	8127	0.08
143	1	F	5755	0.08
143	2	H	5755	0.08
144	1	F	1995	0.09
144	2	H	1995	0.09
145	1	F	8086	0.08
145	2	I	8086	0.08
146	1	F	2789	0.08
146	2	J	2789	0.08
147	1	F	4644	0.1
147	2	J	4644	0.1
148	1	F	2795	0.05
148	2	K	2795	0.05
149	1	F	2525	0.07
149	2	K	2525	0.07
150	1	F	1948	0.1
150	2	K	1948	0.1
151	1	F	8083	0.08
151	2	L	8083	0.08
152	1	F	8091	0.07
152	2	M	8091	0.07
153	1	F	2790	0.09
153	2	N	2790	0.09
154	1	F	2486	0.09
154	2	N	2486	0.09
155	1	F	1973	0.09
155	2	N	1973	0.09
156	1	F	2761	0.08
156	2	O	2761	0.08
157	1	F	2497	0.09
157	2	O	2497	0.09
158	1	F	1942	0.09
158	2	O	1942	0.09
159	1	F	5757	0.07
159	2	P	5757	0.07
160	1	F	1909	0.08
160	2	P	1909	0.08
161	1	G	5749	0.08
161	2	H	5749	0.08
162	1	G	1973	0.11
162	2	H	1973	0.11
163	1	G	8243	0.06
163	2	I	8243	0.06
164	1	G	2777	0.07
164	2	J	2777	0.07
165	1	G	4741	0.09
165	2	J	4741	0.09
166	1	G	2759	0.08
166	2	K	2759	0.08
167	1	G	2543	0.06
167	2	K	2543	0.06
168	1	G	1981	0.1
168	2	K	1981	0.1
169	1	G	8242	0.06
169	2	L	8242	0.06
170	1	G	8152	0.07
170	2	M	8152	0.07
171	1	G	2789	0.08
171	2	N	2789	0.08
172	1	G	2510	0.09
172	2	N	2510	0.09
173	1	G	1988	0.1
173	2	N	1988	0.1
174	1	G	2734	0.08
174	2	O	2734	0.08
175	1	G	2513	0.08
175	2	O	2513	0.08
176	1	G	2006	0.08
176	2	O	2006	0.08
177	1	G	5792	0.06
177	2	P	5792	0.06
178	1	G	1951	0.06
178	2	P	1951	0.06
179	1	H	5719	0.08
179	2	I	5719	0.08
180	1	H	2776	0.08
180	2	J	2776	0.08
181	1	H	2502	0.09
181	2	J	2502	0.09
182	1	H	2782	0.07
182	2	K	2782	0.07
183	1	H	2516	0.08
183	2	K	2516	0.08
184	1	H	5764	0.08
184	2	L	5764	0.08
185	1	H	5714	0.08
185	2	M	5714	0.08
186	1	H	2792	0.08
186	2	N	2792	0.08
187	1	H	2481	0.11
187	2	N	2481	0.11
188	1	H	2744	0.09
188	2	O	2744	0.09
189	1	H	2509	0.09
189	2	O	2509	0.09
190	1	H	5798	0.08
190	2	P	5798	0.08
191	1	H	1959	0.11
191	2	I	1959	0.11
192	1	H	1930	0.11
192	2	J	1930	0.11
193	1	H	1929	0.1
193	2	K	1929	0.1
194	1	H	1944	0.11
194	2	L	1944	0.11
195	1	H	1931	0.11
195	2	M	1931	0.11
196	1	H	1923	0.1
196	2	N	1923	0.1
197	1	H	1923	0.09
197	2	O	1923	0.09
198	1	H	1914	0.1
198	2	P	1914	0.1
199	1	I	2792	0.06
199	2	J	2792	0.06
200	1	I	4761	0.09
200	2	J	4761	0.09
201	1	I	2771	0.07
201	2	K	2771	0.07
202	1	I	2541	0.06
202	2	K	2541	0.06
203	1	I	1978	0.09
203	2	K	1978	0.09
204	1	I	8264	0.06
204	2	L	8264	0.06
205	1	I	8216	0.06
205	2	M	8216	0.06
206	1	I	2781	0.09
206	2	N	2781	0.09
207	1	I	2499	0.09
207	2	N	2499	0.09
208	1	I	1972	0.1
208	2	N	1972	0.1
209	1	I	2742	0.08
209	2	O	2742	0.08
210	1	I	2508	0.08
210	2	O	2508	0.08
211	1	I	1987	0.09
211	2	O	1987	0.09
212	1	I	5792	0.06
212	2	P	5792	0.06
213	1	I	1946	0.07
213	2	P	1946	0.07
214	1	J	2800	0.07
214	2	K	2800	0.07
215	1	J	2808	0.07
215	2	L	2808	0.07
216	1	J	2778	0.07
216	2	M	2778	0.07
217	1	J	2823	0.08
217	2	N	2823	0.08
218	1	J	2793	0.08
218	2	O	2793	0.08
219	1	J	2795	0.07
219	2	P	2795	0.07
220	1	J	2513	0.08
220	2	K	2513	0.08
221	1	J	1951	0.11
221	2	K	1951	0.11
222	1	J	4759	0.09
222	2	L	4759	0.09
223	1	J	4724	0.09
223	2	M	4724	0.09
224	1	J	2490	0.1
224	2	N	2490	0.1
225	1	J	1969	0.09
225	2	N	1969	0.09
226	1	J	2487	0.1
226	2	O	2487	0.1
227	1	J	1962	0.1
227	2	O	1962	0.1
228	1	J	2545	0.06
228	2	P	2545	0.06
229	1	J	1924	0.09
229	2	P	1924	0.09
230	1	K	2783	0.07
230	2	L	2783	0.07
231	1	K	2751	0.07
231	2	M	2751	0.07
232	1	K	2796	0.08
232	2	N	2796	0.08
233	1	K	2766	0.07
233	2	O	2766	0.07
234	1	K	2760	0.07
234	2	P	2760	0.07
235	1	K	2534	0.07
235	2	L	2534	0.07
236	1	K	2527	0.07
236	2	M	2527	0.07
237	1	K	2534	0.1
237	2	N	2534	0.1
238	1	K	2549	0.09
238	2	O	2549	0.09
239	1	K	2538	0.07
239	2	P	2538	0.07
240	1	K	1967	0.1
240	2	L	1967	0.1
241	1	K	1928	0.11
241	2	M	1928	0.11
242	1	K	1957	0.11
242	2	N	1957	0.11
243	1	K	1981	0.08
243	2	O	1981	0.08
244	1	K	1893	0.1
244	2	P	1893	0.1
245	1	L	8170	0.07
245	2	M	8170	0.07
246	1	L	2798	0.08
246	2	N	2798	0.08
247	1	L	2502	0.09
247	2	N	2502	0.09
248	1	L	1968	0.1
248	2	N	1968	0.1
249	1	L	2749	0.07
249	2	O	2749	0.07
250	1	L	2510	0.08
250	2	O	2510	0.08
251	1	L	1984	0.09
251	2	O	1984	0.09
252	1	L	5822	0.07
252	2	P	5822	0.07
253	1	L	1931	0.08
253	2	P	1931	0.08
254	1	M	2739	0.08
254	2	N	2739	0.08
255	1	M	2483	0.09
255	2	N	2483	0.09
256	1	M	1960	0.11
256	2	N	1960	0.11
257	1	M	2738	0.09
257	2	O	2738	0.09
258	1	M	2504	0.08
258	2	O	2504	0.08
259	1	M	1947	0.1
259	2	O	1947	0.1
260	1	M	5761	0.07
260	2	P	5761	0.07
261	1	M	1934	0.07
261	2	P	1934	0.07
262	1	N	2787	0.08
262	2	O	2787	0.08
263	1	N	2812	0.07
263	2	P	2812	0.07
264	1	N	2540	0.09
264	2	O	2540	0.09
265	1	N	2498	0.09
265	2	P	2498	0.09
266	1	N	1972	0.09
266	2	O	1972	0.09
267	1	N	1905	0.1
267	2	P	1905	0.1
268	1	O	2749	0.08
268	2	P	2749	0.08
269	1	O	2517	0.08
269	2	P	2517	0.08
270	1	O	1930	0.09
270	2	P	1930	0.09
271	1	a	354	0.07
271	2	b	354	0.07
272	1	a	358	0.07
272	2	c	358	0.07
273	1	a	355	0.08
273	2	d	355	0.08
274	1	a	358	0.07
274	2	e	358	0.07
275	1	a	302	0.11
275	2	f	302	0.11
276	1	a	312	0.07
276	2	g	312	0.07
277	1	a	314	0.12
277	2	h	314	0.12
278	1	a	334	0.05
278	2	i	334	0.05
279	1	a	355	0.11
279	2	j	355	0.11
280	1	a	350	0.1
280	2	k	350	0.1
281	1	a	353	0.07
281	2	l	353	0.07
282	1	a	354	0.09
282	2	m	354	0.09
283	1	a	333	0.06
283	2	n	333	0.06
284	1	a	356	0.07
284	2	o	356	0.07
285	1	a	354	0.11
285	2	p	354	0.11
286	1	b	358	0.02
286	2	c	358	0.02
287	1	b	359	0.06
287	2	d	359	0.06
288	1	b	359	0.03
288	2	e	359	0.03
289	1	b	308	0.08
289	2	f	308	0.08
290	1	b	316	0.03
290	2	g	316	0.03
291	1	b	310	0.1
291	2	h	310	0.1
292	1	b	337	0.05
292	2	i	337	0.05
293	1	b	357	0.1
293	2	j	357	0.1
294	1	b	353	0.1
294	2	k	353	0.1
295	1	b	355	0.07
295	2	l	355	0.07
296	1	b	350	0.09
296	2	m	350	0.09
297	1	b	337	0.05
297	2	n	337	0.05
298	1	b	359	0.01
298	2	o	359	0.01
299	1	b	350	0.09
299	2	p	350	0.09
300	1	c	358	0.05
300	2	d	358	0.05
301	1	c	365	0.02
301	2	e	365	0.02
302	1	c	307	0.08
302	2	f	307	0.08
303	1	c	318	0.01
303	2	g	318	0.01
304	1	c	312	0.09
304	2	h	312	0.09
305	1	c	339	0.04
305	2	i	339	0.04
306	1	c	360	0.1
306	2	j	360	0.1
307	1	c	356	0.09
307	2	k	356	0.09
308	1	c	358	0.06
308	2	l	358	0.06
309	1	c	353	0.09
309	2	m	353	0.09
310	1	c	338	0.04
310	2	n	338	0.04
311	1	c	361	0.02
311	2	o	361	0.02
312	1	c	354	0.09
312	2	p	354	0.09
313	1	d	359	0.05
313	2	e	359	0.05
314	1	d	307	0.1
314	2	f	307	0.1
315	1	d	316	0.05
315	2	g	316	0.05
316	1	d	309	0.12
316	2	h	309	0.12
317	1	d	337	0.04
317	2	i	337	0.04
318	1	d	358	0.11
318	2	j	358	0.11
319	1	d	353	0.09
319	2	k	353	0.09
320	1	d	355	0.06
320	2	l	355	0.06
321	1	d	350	0.08
321	2	m	350	0.08
322	1	d	337	0.04
322	2	n	337	0.04
323	1	d	359	0.08
323	2	o	359	0.08
324	1	d	350	0.11
324	2	p	350	0.11
325	1	e	310	0.08
325	2	f	310	0.08
326	1	e	318	0.02
326	2	g	318	0.02
327	1	e	314	0.1
327	2	h	314	0.1
328	1	e	340	0.05
328	2	i	340	0.05
329	1	e	361	0.1
329	2	j	361	0.1
330	1	e	356	0.1
330	2	k	356	0.1
331	1	e	359	0.06
331	2	l	359	0.06
332	1	e	355	0.09
332	2	m	355	0.09
333	1	e	339	0.04
333	2	n	339	0.04
334	1	e	364	0.03
334	2	o	364	0.03
335	1	e	354	0.09
335	2	p	354	0.09
336	1	f	324	0.1
336	2	g	324	0.1
337	1	f	321	0.15
337	2	h	321	0.15
338	1	f	307	0.09
338	2	i	307	0.09
339	1	f	308	0.09
339	2	j	308	0.09
340	1	f	307	0.09
340	2	k	307	0.09
341	1	f	309	0.09
341	2	l	309	0.09
342	1	f	304	0.12
342	2	m	304	0.12
343	1	f	308	0.09
343	2	n	308	0.09
344	1	f	310	0.08
344	2	o	310	0.08
345	1	f	301	0.13
345	2	p	301	0.13
346	1	g	327	0.12
346	2	h	327	0.12
347	1	g	316	0.04
347	2	i	316	0.04
348	1	g	318	0.04
348	2	j	318	0.04
349	1	g	316	0.04
349	2	k	316	0.04
350	1	g	318	0.04
350	2	l	318	0.04
351	1	g	313	0.09
351	2	m	313	0.09
352	1	g	318	0.04
352	2	n	318	0.04
353	1	g	317	0.03
353	2	o	317	0.03
354	1	g	310	0.1
354	2	p	310	0.1
355	1	h	309	0.1
355	2	i	309	0.1
356	1	h	310	0.1
356	2	j	310	0.1
357	1	h	308	0.1
357	2	k	308	0.1
358	1	h	311	0.11
358	2	l	311	0.11
359	1	h	314	0.15
359	2	m	314	0.15
360	1	h	311	0.1
360	2	n	311	0.1
361	1	h	312	0.1
361	2	o	312	0.1
362	1	h	311	0.14
362	2	p	311	0.14
363	1	i	338	0.06
363	2	j	338	0.06
364	1	i	334	0.06
364	2	k	334	0.06
365	1	i	339	0.01
365	2	l	339	0.01
366	1	i	334	0.07
366	2	m	334	0.07
367	1	i	364	0.07
367	2	n	364	0.07
368	1	i	339	0.05
368	2	o	339	0.05
369	1	i	331	0.09
369	2	p	331	0.09
370	1	j	359	0.06
370	2	k	359	0.06
371	1	j	357	0.1
371	2	l	357	0.1
372	1	j	351	0.12
372	2	m	351	0.12
373	1	j	337	0.06
373	2	n	337	0.06
374	1	j	360	0.1
374	2	o	360	0.1
375	1	j	352	0.13
375	2	p	352	0.13
376	1	k	354	0.1
376	2	l	354	0.1
377	1	k	345	0.12
377	2	m	345	0.12
378	1	k	332	0.06
378	2	n	332	0.06
379	1	k	355	0.1
379	2	o	355	0.1
380	1	k	348	0.12
380	2	p	348	0.12
381	1	l	354	0.08
381	2	m	354	0.08
382	1	l	337	0.01
382	2	n	337	0.01
383	1	l	358	0.07
383	2	o	358	0.07
384	1	l	350	0.1
384	2	p	350	0.1
385	1	m	334	0.07
385	2	n	334	0.07
386	1	m	353	0.09
386	2	o	353	0.09
387	1	m	354	0.11
387	2	p	354	0.11
388	1	n	337	0.05
388	2	o	337	0.05
389	1	n	329	0.09
389	2	p	329	0.09
390	1	o	355	0.09
390	2	p	355	0.09

LS refinement shell

Resolution: 2.78→2.852 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.418	120	-
Rwork	0.379	12638	-
obs	-	-	90.05 %