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

ID or keywords:

Entry

Database: PDB / ID: 8vzq

Title

Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406

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: 1.75 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 12, 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	8vzq.cif.gz	535.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8vzq.ent.gz		Display	PDB format
PDBx/mmJSON format	8vzq.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8vzq_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	8vzq_full_validation.pdf.gz	1.9 MB	Display
Data in XML	8vzq_validation.xml.gz	42.3 KB	Display
Data in CIF	8vzq_validation.cif.gz	58.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vz/8vzq ftp://data.pdbj.org/pub/pdb/validation_reports/vz/8vzq	HTTPS FTP

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Related structure data

Related structure data	8vytC 8vyxC 8vz0C 8vz1C 8vzpC 8w03C 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

2

C: Estrogen receptor

D: Estrogen receptor

hetero molecules

defined by author&software
56.3 kDa, 2 polymers

Unit cell

Length a, b, c (Å)	53.173, 58.694, 93.528
Angle α, β, γ (deg.)	86.80, 75.08, 63.25
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: 27561.377 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-A1AHX / (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide Mass: 539.615 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₉H₃₀FNO₆S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-NI / NICKEL (II) ION Mass: 58.693 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Ni
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 427 / 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: 2.28 Å³/Da / Density % sol: 46.16 %
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: 1.75→33.024 Å / Num. obs: 61711 / % possible obs: 85.3 % / Redundancy: 7.7 % / CC_1/2: 0.997 / Net I/σ(I): 9.7
Reflection shell	Resolution: 1.75→1.81 Å / Num. unique obs: 3086 / CC_1/2: 0.525

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Processing

Software

Name	Version	Classification
PHENIX	1.18.2_3874	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.75→33.02 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.92 / Phase error: 27.71 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2201	3099	5.02 %
R_work	0.1833	-	-
obs	0.1852	61704	62.95 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.75→33.02 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7119	0	145	427	7691

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	7403
X-RAY DIFFRACTION	f_angle_d	1.694	10043
X-RAY DIFFRACTION	f_dihedral_angle_d	19.616	1048
X-RAY DIFFRACTION	f_chiral_restr	0.086	1185
X-RAY DIFFRACTION	f_plane_restr	0.011	1240

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 (%)
1.75-1.78		0	0.3371	19	X-RAY DIFFRACTION	0
1.78-1.81	0.474	5	0.3833	46	X-RAY DIFFRACTION	1
1.81-1.84	0.246	14	0.3222	202	X-RAY DIFFRACTION	5
1.84-1.87	0.3407	18	0.2712	442	X-RAY DIFFRACTION	10
1.87-1.91	0.2707	40	0.2944	739	X-RAY DIFFRACTION	17
1.91-1.95	0.3113	49	0.2544	975	X-RAY DIFFRACTION	23
1.95-1.99	0.2516	68	0.2467	1343	X-RAY DIFFRACTION	32
1.99-2.04	0.28	101	0.2424	2012	X-RAY DIFFRACTION	47
2.04-2.09	0.2622	152	0.2382	2993	X-RAY DIFFRACTION	71
2.09-2.14	0.2585	196	0.2195	3728	X-RAY DIFFRACTION	88
2.14-2.21	0.2321	205	0.2012	3932	X-RAY DIFFRACTION	93
2.21-2.28	0.2257	209	0.1886	3870	X-RAY DIFFRACTION	92
2.28-2.36	0.2319	207	0.1842	3837	X-RAY DIFFRACTION	91
2.36-2.45	0.2136	217	0.1845	3810	X-RAY DIFFRACTION	90
2.45-2.56	0.2075	183	0.1795	3584	X-RAY DIFFRACTION	85
2.56-2.7	0.2316	178	0.1814	3950	X-RAY DIFFRACTION	93
2.7-2.87	0.213	224	0.1867	3876	X-RAY DIFFRACTION	93
2.87-3.09	0.2155	185	0.1812	3907	X-RAY DIFFRACTION	91
3.09-3.4	0.2268	238	0.1752	3655	X-RAY DIFFRACTION	87
3.4-3.89	0.1982	220	0.159	3960	X-RAY DIFFRACTION	94
3.89-4.9	0.1993	209	0.1508	3787	X-RAY DIFFRACTION	90
4.9-33.02	0.2326	181	0.208	3938	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	7.2765	-4.0286	0.7463	5.4675	-0.6184	1.8249	-0.417	-0.2357	0.5103	0.3553	0.2434	-0.4624	-0.1936	0.0812	0.1918	0.1367	-0.0898	-0.0303	0.2069	0.0167	0.1105	41.2907	39.4197	12.3831
2	9.4205	-6.9487	0.4496	6.2688	-0.5913	2.0642	0.0476	-0.006	-0.1545	-0.1963	-0.0737	-0.001	-0.1672	-0.0789	0.0344	0.1674	-0.03	-0.021	0.1195	-0.0058	0.1673	34.4697	41.3488	4.6
3	3.0867	-1.1779	-1.0774	3.5397	1.5251	4.2156	-0.0838	0.0399	-0.0022	-0.0812	-0.0191	-0.0162	0.0109	0.0544	0.1185	0.1017	-0.0282	0.0006	0.08	0.029	0.1282	36.452	33.3945	8.7423
4	3.3335	-0.7393	0.1192	2.6632	-1.3287	9.3776	0.6526	0.1252	-0.6115	-0.2619	-0.0484	1.177	0.3121	-1.9185	-0.0608	0.3291	0.0745	0.0089	0.2883	-0.0469	0.7161	18.9304	41.9364	14.7213
5	8.4274	-1.961	5.3773	5.2716	1.219	8.1887	-0.5323	-0.7474	0.7302	0.6177	-0.0691	1.147	0.2853	-0.7324	0.2576	0.1793	-0.0039	0.0615	0.2632	0.0044	0.3493	25.7527	31.684	19.9604
6	3.0329	-1.5599	-2.1972	3.1875	0.1351	2.3159	-0.1887	-0.111	0.1337	0.1322	0.0796	-0.0787	0.05	0.3843	0.055	0.1611	-0.0245	-0.018	0.1367	0.0008	0.1565	40.7429	27.7704	16.4734
7	2.7525	2.7614	2.5646	2.9866	2.1655	7.5118	-0.0856	0.2307	0.3074	-0.9077	-0.4064	-0.3411	0.0822	0.5893	-0.1074	0.6394	-0.079	-0.0454	0.3963	0.0414	0.4765	39.3084	16.8283	-2.7385
8	2.6199	0.6504	-0.9282	3.727	0.2541	7.9194	-0.0264	0.1272	-0.0541	-0.3952	0.1826	-0.301	0.3599	0.951	-0.229	0.1501	0.017	0.0101	0.2068	-0.0037	0.2231	47.5434	18.7522	12.3097
9	4.9062	-2.4749	5.5842	4.439	-3.9308	8.8463	-0.2041	-0.2496	0.0149	0.0251	0.1736	0.1947	-0.2033	-0.3537	-0.0831	0.108	-0.0171	0.0327	0.1578	-0.012	0.2159	31.5978	22.7263	15.7042
10	7.272	-1.1765	-1.861	5.4897	-0.2272	5.3249	0.5271	0.6973	0.1159	-0.6952	-0.3047	-0.3542	0.0717	-0.4158	-0.1878	0.3284	-0.0146	-0.063	0.3038	0.0372	0.1533	37.4533	35.7268	-6.2687
11	3.6147	0.7493	2.8494	1.5132	1.4741	7.7258	-0.006	-0.0472	-0.2355	0.243	-0.0182	0.2156	0.3831	-0.1015	0.1332	0.2353	-0.0388	0.0277	0.1549	0.0638	0.2338	22.4603	-1.1765	14.8359
12	5.0716	1.2794	-0.1092	3.5039	0.5393	0.2019	0.1694	0.2858	0.1542	-0.244	0.0129	0.7046	0.0864	0.0527	-0.2376	0.1799	-0.0082	-0.0212	0.1474	0.0351	0.2483	14.3133	4.5198	8.0605
13	2.8066	-0.2225	-0.1622	3.6579	1.1126	5.255	-0.0034	0.1193	0.007	-0.2158	-0.0896	0.2179	-0.1048	-0.3413	0.0221	0.0598	-0.0524	0.0035	0.1309	0.0202	0.1553	22.0377	7.8001	7.5866
14	2.8878	-0.8477	0.8791	4.3843	0.0902	4.6768	-0.0467	0.0816	0.0211	-0.2201	-0.0679	0.0968	-0.1269	0.1214	0.0092	0.1524	-0.0548	-0.0009	0.0817	0.0128	0.1591	30.1177	10.521	9.3675
15	9.0401	-2.5182	-1.7557	5.4485	1.3007	4.7105	-0.1263	-0.2335	0.2987	0.8458	-0.0496	-0.0206	0.1164	-0.1426	0.0812	0.2601	-0.0216	-0.0168	0.1797	0.0098	0.1047	33.1631	10.4636	25.3271
16	7.0121	-4.0926	4.2739	5.2228	-2.7059	6.3785	0.1309	0.3301	0.0779	-0.3929	-0.054	-0.1113	0.1486	0.0955	-0.0835	0.1398	-0.0414	0.033	0.0746	0.0098	0.1432	33.7278	15.1795	9.8254
17	6.5686	1.4548	0.1922	5.4292	-0.8817	3.521	0.201	0.0537	0.5734	0.203	0.0538	0.9356	0.171	-1.081	-0.1311	0.2431	-0.0385	0.0427	0.5776	-0.0765	0.5	7.6915	13.0849	14.7117
18	0.6326	0.4141	-0.253	5.9023	1.0617	4.1894	-0.1232	0.5205	-0.1004	-0.7725	-0.5056	-0.9519	0.0415	1.2134	-0.1869	0.1609	0.0527	0.0136	0.5998	0.0976	0.4158	77.5539	22.5045	51.762
19	6.7422	2.4229	-0.2457	4.0841	-0.4666	1.7669	-0.2919	-0.0529	-0.7044	-0.455	0.1123	0.0931	0.2019	-0.2555	0.1968	0.261	0.0686	0.0279	0.2799	0.017	0.3755	55.0192	1.331	55.417
20	8.4027	6.7024	-0.0237	6.2424	-0.3697	1.8875	0.0481	-0.1804	0.235	0.2424	-0.0813	0.1231	0.2286	0.129	0.0439	0.2016	0.0822	0.0059	0.1225	-0.0129	0.2	58.5351	9.0683	61.8547
21	3.8964	1.3557	1.8587	4.6826	1.9033	5.2167	-0.0024	-0.1861	0.0505	0.2141	-0.0695	-0.2364	0.091	0.1293	0.0821	0.1011	0.0269	-0.0164	0.0758	0.0244	0.1011	62.907	20.1991	61.8639
22	4.1989	-1.5018	1.5039	3.4596	-2.9286	3.9101	0.3405	0.8106	-0.1612	-1.4555	0.2908	0.4083	0.8824	-0.2589	-0.2141	0.4143	-0.0434	-0.1035	0.2472	-0.0401	0.25	52.4936	7.5161	46.8796
23	6.82	-3.7346	-2.2616	2.2212	2.2952	8.5171	0.448	-0.1355	0.071	0.377	-0.5836	1.8837	-0.0706	-0.4928	0.092	0.4872	-0.0192	0.0281	0.3951	-0.0757	0.6499	40.1901	9.2086	52.649
24	5.2809	0.5712	-4.3411	6.866	-2.1231	4.1219	-0.631	0.2646	-0.9279	-1.0281	0.1643	1.1094	0.6248	-0.4144	0.3734	0.2761	-0.0552	-0.0861	0.2625	0.0059	0.3296	49.2077	18.142	47.3947
25	3.3772	1.0796	1.9101	6.5586	2.0172	7.9169	-0.24	0.2564	-0.2252	-0.5244	0.0401	-0.2281	0.0158	0.2774	0.0981	0.165	0.016	0.0544	0.1632	0.0051	0.1756	64.6466	22.5922	49.9107
26	4.1795	1.9204	4.5822	1.7459	3.9681	9.0767	-0.4313	-0.6794	-0.1238	0.8417	-0.5062	0.1558	-0.3905	-0.4468	0.4064	0.8292	0.1612	-0.0211	0.3467	0.0536	0.3816	62.8054	32.8464	67.9468
27	2.506	-0.7281	0.5539	3.4234	-1.0385	6.9894	-0.0716	0.0439	0.1913	0.106	-0.1312	-0.447	-0.133	0.7167	0.0776	0.1056	0.0006	0.0166	0.2424	0.0107	0.2802	71.3746	31.5818	53.8684
28	7.3639	4.5833	-4.6874	6.5194	-3.9797	4.2906	-0.103	0.1592	0.0292	-0.2653	0.1108	0.0349	0.2025	0.0222	0.0129	0.0922	0.0224	-0.0483	0.1396	-0.0033	0.1315	55.4464	27.6668	50.7891
29	0.3475	1.1263	0.5416	4.8415	0.3691	5.309	0.3319	-0.4348	-0.0401	-0.1539	0.0174	-0.0116	-0.1978	-0.7127	-0.3029	0.3083	0.0641	-0.0028	0.3255	-0.0006	0.1515	61.5512	14.8603	72.4304
30	2.7784	-0.0741	-2.0298	2.727	0.5627	7.0125	0.1034	0.1137	0.2296	-0.3092	0.065	0.3111	-0.6502	-0.0602	-0.053	0.1722	0.036	-0.0581	0.1019	0.077	0.2354	47.6068	50.6935	49.3135
31	2.3255	-0.3291	-0.0128	3.2663	1.1581	2.7734	0.0165	0.011	0.0396	0.0446	0.0202	0.2108	-0.2162	-0.319	-0.0255	0.114	0.0385	-0.0009	0.1408	0.0235	0.1095	43.2765	43.7938	57.5216
32	2.2518	3.7679	-0.6007	9.9937	-2.3365	0.6412	-0.401	-0.6743	0.073	1.292	-0.2237	0.4127	0.4624	-0.1543	-0.0903	0.9137	-0.0861	0.1752	0.7133	0.0434	0.3347	46.3412	39.2094	77.4025
33	2.3763	4.0796	-2.3121	8.3785	-3.4277	2.6147	0.4582	-0.8409	-0.1135	1.387	-0.3083	-0.1939	-0.2579	0.6076	0.0377	0.3852	0.0082	-0.0449	0.3051	0.0236	0.1925	56.323	40.2364	66.9947
34	4.4461	1.3859	2.2324	3.9522	1.8691	5.1808	0.0937	0.18	-0.3747	-0.0013	0.0785	-0.1959	0.0492	-0.1009	-0.103	0.1093	0.0073	0.0287	0.1022	0.0185	0.1139	51.239	38.2799	49.2826
35	6.9906	3.4086	3.1645	4.6249	2.7159	4.4912	-0.0992	0.2708	0.0709	-0.5104	0.0383	-0.1928	-0.1619	0.1436	0.0937	0.2307	-0.0176	-0	0.1682	0.0521	0.1411	55.3776	38.7093	40.5198
36	2.8853	3.2445	-2.7609	5.4973	-2.6593	8.037	-0.0977	-0.364	0.4391	0.1441	0.1655	0.0945	0.3564	0.1008	-0.0566	0.1296	0.0454	-0.0311	0.0795	-0.0004	0.0999	55.6495	34.5093	57.7549
37	0.2757	-0.4061	-0.4069	1.0971	-0.4392	2.7062	-0.5002	-0.4403	-0.0333	0.4811	0.6862	0.3319	0.1746	-0.401	-0.3233	0.4833	-0.0359	0.0805	0.7754	-0.0119	0.5326	33.3791	32.5434	64.7438
38	5.228	-5.0943	4.0989	5.1603	-3.9967	3.6892	-0.1096	-0.0543	-0.393	-0.3637	-0.0166	0.4731	-0.1304	-1.4323	0.2042	0.2921	0.066	-0.0381	0.6229	0.0148	0.6562	30.2948	38.4853	49.3402

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 306 through 338 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 339 through 363 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 364 through 407 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 408 through 421 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 422 through 437 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 438 through 455 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 456 through 465 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 466 through 496 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 497 through 525 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 526 through 546 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 306 through 341 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 342 through 363 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 364 through 421 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 422 through 468 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 469 through 496 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 497 through 524 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 525 through 546 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 308 through 321 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 322 through 338 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 339 through 363 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 364 through 395 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 396 through 411 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 412 through 420 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 421 through 437 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 438 through 455 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 456 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 525 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 526 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 411 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 412 through 421 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 422 through 437 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 438 through 465 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 466 through 496 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 497 through 527 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 528 through 536 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 537 through 546 )

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