PDB-8w03: Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L...

ID or keywords:

Entry

Database: PDB / ID: 8w03

Title

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-1154

Components

Estrogen receptor

Keywords

NUCLEAR PROTEIN / Estrogen Receptor

Function / homology

Function and homology information

regulation of epithelial cell apoptotic process / antral ovarian follicle growth / G protein-coupled estrogen receptor activity / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / nuclear estrogen receptor activity / epithelial cell proliferation involved in mammary gland duct elongation ...regulation of epithelial cell apoptotic process / antral ovarian follicle growth / G protein-coupled estrogen receptor activity / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / nuclear estrogen receptor activity / epithelial cell proliferation involved in mammary gland duct elongation / epithelial cell development / prostate epithelial cord elongation / negative regulation of smooth muscle cell apoptotic process / mammary gland branching involved in pregnancy / uterus development / vagina development / TFIIB-class transcription factor binding / androgen metabolic process / steroid hormone receptor signaling pathway / mammary gland alveolus development / estrogen receptor signaling pathway / cellular response to estrogen stimulus / estrogen response element binding / : / nuclear receptor-mediated steroid hormone signaling pathway / negative regulation of canonical NF-kappaB signal transduction / Nuclear signaling by ERBB4 / RNA polymerase II preinitiation complex assembly / protein localization to chromatin / 14-3-3 protein binding / TBP-class protein binding / nitric-oxide synthase regulator activity / steroid binding / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / ESR-mediated signaling / transcription corepressor binding / negative regulation of miRNA transcription / positive regulation of nitric-oxide synthase activity / cellular response to estradiol stimulus / transcription coregulator binding / stem cell differentiation / nuclear estrogen receptor binding / SUMOylation of intracellular receptors / euchromatin / negative regulation of DNA-binding transcription factor activity / beta-catenin binding / transcription coactivator binding / positive regulation of DNA-binding transcription factor activity / Nuclear Receptor transcription pathway / response to estrogen / Regulation of RUNX2 expression and activity / Constitutive Signaling by Aberrant PI3K in Cancer / nuclear receptor activity / male gonad development / positive regulation of nitric oxide biosynthetic process / sequence-specific double-stranded DNA binding / positive regulation of fibroblast proliferation / Ovarian tumor domain proteases / PIP3 activates AKT signaling / response to estradiol / phospholipase C-activating G protein-coupled receptor signaling pathway / positive regulation of cytosolic calcium ion concentration / ATPase binding / regulation of inflammatory response / fibroblast proliferation / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / DNA-binding transcription activator activity, RNA polymerase II-specific / Estrogen-dependent gene expression / transcription regulator complex / Extra-nuclear estrogen signaling / calmodulin binding / DNA-binding transcription factor activity, RNA polymerase II-specific / chromatin remodeling / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of gene expression / chromatin binding / regulation of DNA-templated transcription / chromatin / regulation of transcription by RNA polymerase II / protein kinase binding / positive regulation of DNA-templated transcription / Golgi apparatus / enzyme binding / negative regulation of transcription by RNA polymerase II / signal transduction / positive regulation of transcription by RNA polymerase II / protein-containing complex / zinc ion binding / nucleoplasm / identical protein binding / membrane / nucleus / plasma membrane / cytoplasm / cytosol
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.68 Å

Authors

Min, C.K. / Nwachukwu, J.C. / Hou, Y. / Russo, R.J. / Papa, A. / Min, J. / Peng, R. / Kim, S.H. / Ziegler, Y. / Rangarajan, E.S. ...

Funding support

United States, 1items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2024
Title: Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu.
Authors: Min, C.K. / Nwachukwu, J.C. / Hou, Y. / Russo, R.J. / Papa, A. / Min, J. / Peng, R. / Kim, S.H. / Ziegler, Y. / Rangarajan, E.S. / Izard, T. / Katzenellenbogen, B.S. / Katzenellenbogen, J.A. / Nettles, K.W.

History

Deposition	Feb 13, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 12, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8w03.cif.gz	550.6 KB	Display	PDBx/mmCIF format
PDB format	pdb8w03.ent.gz	465.7 KB	Display	PDB format
PDBx/mmJSON format	8w03.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8w03_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	8w03_full_validation.pdf.gz	1.9 MB	Display
Data in XML	8w03_validation.xml.gz	42.3 KB	Display
Data in CIF	8w03_validation.cif.gz	58 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/w0/8w03 ftp://data.pdbj.org/pub/pdb/validation_reports/w0/8w03	HTTPS FTP

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Related structure data

Related structure data	8vytC 8vyxC 8vz0C 8vz1C 8vzpC 8vzqC 8w07C C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#45 - Sep 2003 Estrogen Receptor similarity (12) #126 - Jun 2010 Epidermal Growth Factor similarity (1) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (1) #60 - Dec 2004 Ubiquitin similarity (1)

Deposited unit

A: Estrogen receptor

B: Estrogen receptor

C: Estrogen receptor

D: Estrogen receptor

hetero molecules

113 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Estrogen receptor

B: Estrogen receptor

hetero molecules

defined by author&software
56.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Estrogen receptor

D: Estrogen receptor

hetero molecules

defined by author&software
56.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	53.489, 58.771, 93.208
Angle α, β, γ (deg.)	86.61, 75.17, 62.96
Int Tables number	1
Space group name H-M	P1

#1: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 27618.428 Da / Num. of mol.: 4 / Mutation: L372S, L536S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P03372
#2: Chemical	ChemComp-OBT / (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide Mass: 551.962 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₆H₂₁ClF₃NO₅S / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 412 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.35 Å³/Da / Density % sol: 47.6 %
Crystal grow	Temperature: 298 K / Method: evaporation Details: 20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Feb 12, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.68→38.36 Å / Num. obs: 66313 / % possible obs: 59.79 % / Redundancy: 7.3 % / CC_1/2: 0.812 / Net I/σ(I): 11.4
Reflection shell	Resolution: 1.68→1.74 Å / R_merge(I) obs: 0.1 / Num. unique obs: 260

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Processing

Software

Name	Version	Classification
PHENIX	1.20_4459	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.68→38.36 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.26 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2447	3265	4.92 %
R_work	0.2011	-	-
obs	0.2033	66298	59.79 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.68→38.36 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7363	0	128	412	7903

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.015	7664
X-RAY DIFFRACTION	f_angle_d	1.242	10398
X-RAY DIFFRACTION	f_dihedral_angle_d	9.635	1054
X-RAY DIFFRACTION	f_chiral_restr	0.064	1222
X-RAY DIFFRACTION	f_plane_restr	0.011	1288

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.68-1.71	0.093	1	0.4592	30	X-RAY DIFFRACTION	1
1.71-1.73	0.5603	5	0.3616	149	X-RAY DIFFRACTION	3
1.73-1.76	0.222	11	0.3024	276	X-RAY DIFFRACTION	6
1.76-1.79	0.2868	35	0.3215	491	X-RAY DIFFRACTION	11
1.79-1.82	0.4205	31	0.2952	689	X-RAY DIFFRACTION	15
1.82-1.86	0.3192	51	0.273	938	X-RAY DIFFRACTION	21
1.86-1.9	0.2858	87	0.2692	1522	X-RAY DIFFRACTION	33
1.9-1.94	0.3128	83	0.2615	1815	X-RAY DIFFRACTION	40
1.94-1.98	0.2819	121	0.2504	2169	X-RAY DIFFRACTION	47
1.98-2.03	0.2618	111	0.2335	2470	X-RAY DIFFRACTION	54
2.03-2.09	0.3011	146	0.2213	3041	X-RAY DIFFRACTION	66
2.09-2.15	0.2561	173	0.211	3363	X-RAY DIFFRACTION	73
2.15-2.22	0.2494	182	0.2102	3681	X-RAY DIFFRACTION	80
2.22-2.3	0.2544	226	0.2023	3934	X-RAY DIFFRACTION	86
2.3-2.39	0.2408	218	0.2042	4174	X-RAY DIFFRACTION	91
2.39-2.5	0.2534	218	0.2097	4301	X-RAY DIFFRACTION	94
2.5-2.63	0.2559	206	0.205	4324	X-RAY DIFFRACTION	93
2.63-2.8	0.2408	229	0.2103	4121	X-RAY DIFFRACTION	90
2.8-3.01	0.2426	190	0.2049	4056	X-RAY DIFFRACTION	89
3.01-3.31	0.2358	248	0.1963	4454	X-RAY DIFFRACTION	97
3.31-3.79	0.2209	245	0.18	4412	X-RAY DIFFRACTION	97
3.79-4.78	0.2406	241	0.1721	4337	X-RAY DIFFRACTION	95
4.78-38.36	0.2444	207	0.2147	4286	X-RAY DIFFRACTION	93

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	4.3286	0.1194	1.9745	2.5878	-1.1315	2.9668	-0.1067	0.5008	0.4786	-0.4406	-0.7325	-0.6005	-0.0284	1.3088	-0.4182	0.0451	0.1688	0.0865	0.7657	0.1619	0.4896	2.612	-26.7772	-11.1059
2	2.1153	0.3816	-0.6092	1.7134	0.4372	3.0501	-0.3285	0.0684	-0.5692	-0.3081	0.0897	0.2284	0.8695	-0.3782	0.186	0.3071	0.1094	0.0118	0.2156	0.0253	0.3981	-20.3464	-48.5983	-8.0016
3	2.4143	1.9516	-0.0876	1.7184	-0.6273	1.502	-0.1952	-0.0479	-0.3376	0.0056	0.0441	-0.0285	0.275	0.0246	0.0816	0.2297	0.0649	0.04	0.1461	-0.0333	0.278	-16.6504	-40.7155	-1.6533
4	2.2808	0.036	0.6211	2.1244	-1.2928	2.596	-0.0528	-0.0996	-0.101	0.0631	-0.113	-0.2356	-0.201	0.2999	0.039	0.1166	0.0167	-0.0125	0.1593	0.0057	0.1898	-12.135	-29.2168	-1.2837
5	1.8999	0.7196	-1.7113	4.0215	-2.5864	2.7166	0.1841	0.5934	-0.3069	-0.438	0.456	0.6661	0.3959	-0.7034	-0.0586	0.487	-0.0745	-0.2139	0.1965	-0.0987	0.2984	-26.6894	-41.7116	-14.8416
6	5.6767	0.4747	-1.8854	4.0244	-0.6686	3.5419	-0.4174	0.2524	-0.3402	-0.8074	0.1467	0.7981	0.3158	-0.7263	0.26	0.2575	-0.0176	-0.1241	0.2039	0.0124	0.2938	-26.2665	-31.5921	-16.0482
7	1.8561	0.5908	-0.1215	2.5877	-0.5407	3.6077	-0.1971	0.2573	-0.2817	-0.5108	-0.0573	-0.3415	0.1879	0.4352	0.2449	0.1657	0.0465	0.0511	0.1883	-0.013	0.1963	-10.635	-27.1977	-13.6894
8	1.107	-0.6022	-1.5076	1.0976	-0.2425	3.5725	-0.3984	-0.3648	0.0314	1.0851	-0.1088	-0.1959	-1.4217	-0.3925	0.181	0.602	0.0483	-0.0977	0.3281	-0.0341	0.2982	-12.6164	-16.6627	5.3924
9	0.8749	-0.4431	-0.7897	2.853	-2.1698	4.7092	0.1381	0.1235	0.235	0.0067	-0.111	-0.5548	-0.5392	0.4975	0.0024	0.078	0.0119	0.0338	0.3848	0.0053	0.3497	-3.8218	-17.8912	-9.2098
10	2.8588	-0.1508	-0.8318	3.3712	-0.8412	3.3717	-0.0457	0.2566	-0.0982	-0.2748	-0.0221	0.0345	0.2494	-0.096	0.0365	0.0848	0.0071	-0.0412	0.0987	-0.0327	0.0857	-19.9022	-22.4651	-12.3264
11	3.7898	-1.2912	0.3625	1.5903	0.2412	1.1132	0.4819	-0.6812	-0.8627	0.1337	-0.3397	-0.0223	0.322	-0.1976	-0.0487	0.3772	0.0044	0.0523	0.3143	0.0945	0.2644	-15.564	-35.5333	8.7392
12	2.1321	0.7162	0.1558	1.9083	0.5302	2.6422	0.0467	0.0338	0.2199	-0.2336	-0.0234	0.4549	-0.9032	-0.4775	-0.2825	0.2865	0.1339	0.0244	0.1285	0.0822	0.2419	-29.5703	2.0326	-10.1538
13	1.6248	0.317	0.1208	1.2618	0.0807	3.8618	-0.0925	-0.1928	-0.0472	0.1168	-0.0371	0.5985	0.1504	-0.4533	-0.1391	0.2854	0.0949	0.0683	0.2709	-0.0032	0.2915	-37.0234	-3.8244	-5.1752
14	2.0582	-0.3523	-0.2186	2.5107	-0.438	2.1565	-0.057	0.026	0.14	0.1477	-0.0166	0.3971	-0.1831	-0.2479	-0.0114	0.0754	0.0624	-0.0665	0.115	0.0043	0.0741	-29.7672	-7.8356	-7.8548
15	3.8431	-1.8653	1.2844	2.0302	-0.2106	0.5792	0.2842	-1.2448	-0.7414	0.9773	0.0419	0.9989	0.7698	-0.6005	0.0685	0.9508	0.0543	0.0925	0.6865	0.0485	0.4025	-28.7014	-8.1327	12.8037
16	4.0066	0.4338	-1.4599	4.3804	-0.8475	4.7803	-0.0195	-0.6509	-0.146	0.8678	-0.1574	-0.0364	-0.0933	0.3443	0.084	0.3285	0.0024	-0.0324	0.2276	0.0017	0.1035	-19.1857	-9.7621	3.606
17	1.5801	-0.0487	0.2447	1.3765	-0.4278	2.6446	0.0469	0.2652	-0.0449	-0.0098	0.0374	-0.0007	0.0548	-0.0924	-0.0272	0.1508	0.0145	0.0004	0.1323	-0.012	0.1012	-24.04	-11.7178	-14.369
18	3.7168	1.422	0.6171	3.5092	0.6907	2.4582	-0.1658	0.7322	-0.079	-0.9806	0.155	-0.4469	-0.1933	0.3746	0.0559	0.2382	-0.0666	-0.0127	0.1884	0.0848	-0.0353	-19.8021	-11.1571	-23.1211
19	4.0134	0.3472	-0.0264	3.9176	0.2186	3.5668	-0.0591	-0.2274	-0.0472	0.3384	-0.0847	-0.1879	-0.0776	0.2209	0.1191	0.1203	0.0219	-0.0502	0.1003	0.0122	0.1094	-18.3555	-14.5907	-6.622
20	0.5155	0.4628	-1.4387	1.2499	-0.7125	4.4298	0.3809	-0.7066	-0.0229	-0.0672	0.1624	0.4735	-0.0042	-0.8795	0.5678	0.1552	-0.041	-0.0655	0.6074	-0.0477	0.52	-43.1804	-13.1889	-9.801
21	2.8958	0.478	0.3488	0.9329	-0.0628	2.2699	-0.1267	0.1671	0.7644	0.3148	-0.2522	-0.7251	-0.2582	0.216	0.1649	0.0529	-0.1126	-0.0293	0.1619	0.027	0.2049	-34.0454	-10.1398	-51.3664
22	1.7871	-1.679	0.0758	1.4605	-0.026	1.7182	-0.0179	0.0788	-0.1513	-0.2687	-0.1188	0.0158	-0.2042	-0.1296	0.1632	0.1401	-0.0461	-0.0359	0.0805	-0.0069	0.3166	-40.5136	-8.4461	-59.1028
23	2.1638	-0.1883	-0.3935	1.8006	-0.3543	2.4184	-0.0301	0.1649	0.1563	-0.1667	0.0029	-0.1121	0.2883	0.1953	0.0133	0.1298	-0.0121	0.0182	0.136	0.0044	0.1701	-35.9521	-19.9893	-59.5726
24	2.2172	0.705	0.0008	4.7109	-1.8875	5.0657	-0.1433	-0.3717	0.3661	0.2265	0.3904	0.773	-0.3906	-0.7361	-0.201	0.2411	0.0456	0.0475	0.2515	-0.0065	0.3765	-50.8567	-7.7042	-46.1441
25	5.3392	-1.1026	1.4026	4.1039	0.3041	4.118	-0.3414	-0.464	0.4338	0.2194	0.1639	0.4345	-0.0323	-0.8124	0.1533	0.159	0.0058	0.0427	0.2401	-0.0248	0.2833	-49.9837	-17.8154	-44.4252
26	3.0129	-0.2513	-0.361	2.0641	-1.2318	2.3473	-0.0138	0.169	-0.0514	-0.0996	0.0358	-0.0688	0.3976	0.1012	-0.1376	0.1278	-0.0303	-0.0206	0.105	0.0032	0.1774	-35.155	-25.714	-53.5945
27	1.6808	0.3259	0.1516	2.8783	-1.2997	5.9012	-0.0537	0.1806	-0.0931	-0.2475	-0.0449	-0.3867	0.6059	0.4801	0.0543	0.0828	0.0084	0.0243	0.2345	-0.0269	0.2513	-27.5194	-31.244	-51.7515
28	2.8143	-0.5327	1.7544	2.6597	-0.8047	3.6682	-0.2226	-0.1098	0.2632	-0.0035	0.0106	0.0906	-0.1461	-0.299	0.2084	0.104	-0.0075	0.0274	0.1091	-0.0305	0.1697	-43.6446	-26.7021	-48.7419
29	5.4094	0.055	-1.0048	1.8802	0.4648	2.2225	0.4736	0.6589	0.7548	-0.1099	-0.3063	0.1066	-0.3233	-0.2541	-0.1589	0.3827	0.0121	-0.0323	0.3171	0.0921	0.2943	-39.6682	-13.5775	-69.443
30	1.8139	-0.5266	-0.5809	2.2783	0.337	2.3545	-0.1632	0.091	-0.4186	0.1582	-0.0309	0.5795	0.4561	-0.4035	-1.487	0.2414	-0.1984	0.0522	0.0428	0.0473	0.1724	-53.5876	-51.072	-50.57
31	3.0043	0.1558	0.1885	3.8706	0.6768	2.3716	-0.0483	0.1563	-0.066	-0.3405	0.0016	0.6448	-0.0566	-0.2834	-0.079	0.112	-0.0689	-0.0122	0.1401	0.0442	0.2128	-55.5051	-42.7932	-55.9525
32	2.0228	-0.5904	0.972	3.1097	-0.0045	1.9382	0.0197	0.2641	-0.028	-0.3429	-0.08	0.0012	0.207	0.1694	0.078	0.1597	-0.0079	0.0312	0.0817	-0.0067	0.1273	-43.5105	-41.5638	-56.0833
33	0.2064	-0.2149	-0.1279	0.3785	0.2602	0.2531	0.1922	-0.4507	-0.0236	0.7103	0.2832	0.3405	0.4662	-0.533	-0.0588	0.3296	0.0246	0.0286	0.4456	-0.0026	0.687	-55.0355	-27.3729	-41.5838
34	4.7259	0.1591	-0.5639	3.6861	-0.3897	2.5541	-0.0681	-0.2991	0.4514	0.8013	0.0844	0.0206	0.1631	0.0379	0.1078	0.2954	0.0012	0.014	0.1481	0.0258	0.0945	-42.6938	-38.6657	-38.135
35	5.0319	-0.7041	2.1378	2.5435	-0.8728	4.9907	0.0704	0.274	0.3601	-0.3647	-0.1407	0.0467	0.2575	-0.0319	0.051	0.1531	-0.0332	0.027	0.0588	-0.018	0.1522	-43.4853	-34.0796	-54.8722
36	0.288	0.3397	0.4137	0.9234	0.3161	3.6371	0.1324	0.1456	-0.1355	-0.0974	0.2772	0.6727	-0.0501	-0.3232	-0.3207	0.2493	0.0142	0.0323	0.5216	-0.056	0.4311	-67.276	-36.6046	-50.3247

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 306 through 321 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 322 through 338 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 339 through 363 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 364 through 394 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 395 through 420 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 421 through 437 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 438 through 455 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 456 through 465 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 466 through 496 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 497 through 527 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 528 through 546 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 305 through 341 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 342 through 363 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 364 through 407 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 408 through 421 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 422 through 437 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 438 through 465 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 466 through 496 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 497 through 525 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 526 through 546 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 306 through 338 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 339 through 363 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 364 through 394 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 395 through 420 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 421 through 437 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 438 through 465 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 466 through 496 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 497 through 527 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 528 through 546 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 305 through 341 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 342 through 421 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 422 through 455 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 456 through 467 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 468 through 496 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 497 through 527 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 528 through 546 )

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