PDB-3os8: Estrogen Receptor

ID or keywords:

Entry

Database: PDB / ID: 3os8

Title

Estrogen Receptor

Components

(Estrogen receptor) x 2

Keywords

SIGNALING PROTEIN / Estrogen Receptor complex

Function / homology

Function and homology information

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

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.031 Å

Authors

Bruning, J. / Parent, A.A. / Gil, G. / Zhao, M. / Nowak, J. / Pace, M.C. / Smith, C.L. / Afonine, P.V. / Adams, P.D. / Katzenellenbogen, J.A. / Nettles, K.W.

Citation

Journal: Nat.Chem.Biol. / Year: 2010
Title: Coupling of receptor conformation and ligand orientation determine graded activity.
Authors: Bruning, J.B. / Parent, A.A. / Gil, G. / Zhao, M. / Nowak, J. / Pace, M.C. / Smith, C.L. / Afonine, P.V. / Adams, P.D. / Katzenellenbogen, J.A. / Nettles, K.W.

History

Deposition	Sep 8, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 10, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Oct 6, 2021	Group: Database references / Derived calculations Category: database_2 / struct_conn ...database_2 / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 6, 2024	Group: Data collection / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3os8.cif.gz	396.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3os8.ent.gz	329 KB	Display	PDB format
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Validation report

Summary document	3os8_validation.pdf.gz	1.5 MB	Display	wwPDB validaton report
Full document	3os8_full_validation.pdf.gz	1.5 MB	Display
Data in XML	3os8_validation.xml.gz	40.9 KB	Display
Data in CIF	3os8_validation.cif.gz	54.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/os/3os8 ftp://data.pdbj.org/pub/pdb/validation_reports/os/3os8	HTTPS FTP

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Related structure data

Related structure data	2qxsC 2qzoC 3os9C 3osaC C: citing same article (ref.)
Similar structure data	3os9-1 6pet-1 1t77-4 6dfn-2 1rxk-1 1nde-2 2rto-1 3erd-d 6pet-2 4q50-3 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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 (11) #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

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

1

A: Estrogen receptor

C: Estrogen receptor

hetero molecules

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

2

B: Estrogen receptor

D: Estrogen receptor

hetero molecules

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

Unit cell

Length a, b, c (Å)	53.698, 58.569, 93.461
Angle α, β, γ (deg.)	80.40, 74.85, 62.79
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
1	2
2	2

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resid 306:415 or resid 420:461 or resid 465:547 )
2	1	1	chain B and (resid 306:415 or resid 420:461 or resid 465:547 )
1	1	2	chain C and (resid 306:415 or resid 420:461 or resid 465:547 )
2	1	2	chain D and (resid 306:415 or resid 420:461 or resid 465:547 )

NCS ensembles :

ID
1
2

#1: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 29541.723 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli (E. coli) / References: UniProt: P03372
#2: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 29465.605 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli (E. coli) / References: UniProt: P03372
#3: Chemical	ChemComp-KN0 / 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol Mass: 384.351 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₁₅F₃N₂O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 267 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.13 Å³/Da / Density % sol: 42.38 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 Details: see publication, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL11-1 / Wavelength: 0.9764 Å
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9764 Å / Relative weight: 1
Reflection	Resolution: 2.03→38.2 Å / Num. obs: 49173 / % possible obs: 88.8 %

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHENIX		model building
PHENIX	(phenix.refine: 1.6_289)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.031→38.2 Å / SU ML: 0.26 / σ(F): 0 / Stereochemistry target values: Engh & Huber

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2276	2347	5.08 %	RANDOM
R_work	0.186	-	-	-
all	0.1881	46210	-	-
obs	0.1881	46210	73.36 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 60.433 Å² / k_sol: 0.36 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.0971 Å²	-0.9846 Å²	-0.394 Å²
2-	-	-7.2271 Å²	-0.5572 Å²
3-	-	-	10.3243 Å²

Refinement step

Cycle: LAST / Resolution: 2.031→38.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7399	0	112	267	7778

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	7705
X-RAY DIFFRACTION	f_angle_d	0.87	10449
X-RAY DIFFRACTION	f_dihedral_angle_d	16.465	2801
X-RAY DIFFRACTION	f_chiral_restr	0.061	1222
X-RAY DIFFRACTION	f_plane_restr	0.003	1293

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1833	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1833	X-RAY DIFFRACTION	POSITIONAL	0.025
2	1	C	1758	X-RAY DIFFRACTION	POSITIONAL
2	2	D	1758	X-RAY DIFFRACTION	POSITIONAL	0.022

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 (%)
2.0305-2.072	0.3453	31	0.2624	627	X-RAY DIFFRACTION	18
2.072-2.117	0.2896	37	0.2598	1013	X-RAY DIFFRACTION	29
2.117-2.1663	0.3418	72	0.2416	1347	X-RAY DIFFRACTION	38
2.1663-2.2204	0.2416	84	0.2429	1694	X-RAY DIFFRACTION	48
2.2204-2.2805	0.2974	116	0.2245	1958	X-RAY DIFFRACTION	56
2.2805-2.3476	0.2559	101	0.2265	2275	X-RAY DIFFRACTION	64
2.3476-2.4233	0.2813	144	0.2301	2536	X-RAY DIFFRACTION	73
2.4233-2.5099	0.2275	134	0.2159	2761	X-RAY DIFFRACTION	79
2.5099-2.6104	0.307	176	0.2153	2942	X-RAY DIFFRACTION	84
2.6104-2.7292	0.2367	157	0.2075	3114	X-RAY DIFFRACTION	88
2.7292-2.873	0.2492	174	0.1982	3163	X-RAY DIFFRACTION	90
2.873-3.0529	0.222	199	0.187	3291	X-RAY DIFFRACTION	94
3.0529-3.2885	0.2124	174	0.1896	3340	X-RAY DIFFRACTION	95
3.2885-3.6192	0.2344	188	0.1713	3413	X-RAY DIFFRACTION	97
3.6192-4.1424	0.1828	193	0.1504	3451	X-RAY DIFFRACTION	98
4.1424-5.2169	0.1923	184	0.1549	3448	X-RAY DIFFRACTION	99
5.2169-38.2816	0.2213	183	0.1828	3490	X-RAY DIFFRACTION	99

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	0.1408	-0.1101	-0.0897	0.0241	0.0051	0.0938	0.108	-0.0687	0.1559	0.0333	-0.4489	0.2803	0.2351	-0.8165	-0.0002	0.3582	-0.0227	0.0124	0.5257	-0.0653	0.4813	-9.5873	29.2641	-20.2526
2	0.0763	0.0058	-0.3643	0.1081	0.1278	0.063	-0.1202	0.5773	-0.9298	0.3885	-0.2633	0.8456	0.3233	-0.2481	-0.0002	0.3875	-0.0744	0.004	0.3406	0.0298	0.4508	0.8883	14.4608	-20.765
3	0.032	0.0788	0.1435	0.1544	0.097	0.1397	-0.2783	0.4246	-1.4566	2.0379	-0.0639	0.971	0.9521	-0.0847	-0.003	0.4634	0.0359	0.0193	0.4904	-0.0149	0.728	21.5387	0.1861	-22.802
4	0.1267	0.1507	-0.1842	0.0777	-0.2594	0.0548	-0.5151	-0.0023	0.2805	-0.1791	0.1406	-0.4706	0.0794	0.0802	-0.0002	0.2934	0.0196	-0.0505	0.3381	0.0247	0.4025	21.0599	8.7381	-28.2225
5	0.178	-0.3214	-0.1196	0.1328	-0.6061	0.6819	-0.0228	-0.02	-0.1235	-0.3621	0.0549	0.0751	0.2722	-0.3586	0	0.2686	-0.0365	-0.0233	0.2695	-0.0056	0.2692	2.7351	16.9305	-29.321
6	0.0569	-0.6825	-0.0129	0.6168	0.6479	0.2678	0.1076	-0.0096	-0.0192	0.0194	-0.0218	-0.0899	0.0673	-0.1226	-0.0001	0.2613	-0.0356	-0.0343	0.2489	0.0202	0.2469	7.73	23.3418	-28.3283
7	0.0107	-0.0803	0.0024	0.0949	0.0538	-0.0405	-0.1136	0.188	-0.0965	0.5499	0.241	-0.3037	0.2954	-0.0294	0.0001	0.4862	-0.0307	-0.0686	0.2779	0.0385	0.3074	17.012	10.3752	-14.5513
8	-0.0004	-0.0733	-0.0707	0.0385	-0.0236	0.0702	0.231	-0.3332	-1.7585	-0.5459	-0.313	-1.3198	0.3101	0.3738	0.0016	0.8305	0.0843	-0.0782	0.4077	-0.1053	0.6773	28.181	11.4279	-17.5532
9	0.0269	0.0081	-0.0358	0.0521	-0.0662	0.0381	0.4809	0.4482	-0.0322	0.1335	-1.1468	-1.4818	0.0829	0.3485	0.0001	0.4147	0.0499	-0.0002	0.6333	0.0091	0.7802	30.2356	19.222	-22.9338
10	0.0856	-0.0869	0.0198	0.1535	0.1132	0.0179	-0.2031	-0.5063	-0.0669	0.6802	0.3425	-0.5354	0.0371	0.43	0	0.3215	0.022	-0.1344	0.3167	0.0129	0.4215	21.5424	21.1506	-15.6595
11	-0.0002	-0.0106	-0.0876	0.0523	0.0373	0.0366	0.1161	-0.0268	-0.8903	0.2276	-0.7605	0.72	0.936	1.1653	-0.0004	0.5117	0.0767	-0.0175	0.4586	-0.0002	0.4368	14.4743	24.4523	-8.0115
12	0.8046	-0.249	1.1723	0.8204	0.8491	0.9409	-0.0431	0.0521	0.0308	0.026	0.1405	0.3011	-0.2956	-0.0793	-0.0001	0.2673	-0.0336	0.0359	0.2497	-0.0033	0.2657	5.5973	27.5059	-19.442
13	0.0305	0.0018	0.0043	-0.0161	-0.0462	-0.0165	0.1738	-0.7121	0.7708	-1.2115	-0.7155	-0.3195	-0.9326	0.6432	0.0002	1.6178	-0.2233	-0.0773	0.9421	0.1654	1.0638	4.7017	38.9914	-40.1858
14	0.0764	-0.0851	0.0104	-0.0187	0.01	0.007	-0.2287	0.0797	0.1191	0.8479	-0.1341	-0.8922	0.5597	-1.1159	0.001	0.5993	0.1315	0.0383	0.5784	-0.1056	0.6014	-0.8536	38.2772	-37.8788
15	0.093	0.1157	-0.513	1.2421	1.4478	0.6624	-0.0691	-0.0224	0.2874	0.0456	-0.0867	0.3351	-0.2156	-0.2035	-0.0001	0.2676	-0.0177	0.0306	0.3713	-0.0211	0.3368	-0.6534	35.3306	-14.4745
16	0.1131	-0.1775	-0.2814	-0.3306	-0.0976	-0.0118	-0.062	-0.0222	0.1048	0.1843	0.049	0.0441	0.0396	0.0991	0	0.2225	0.0055	-0.0239	0.2376	-0.0445	0.2567	13.2829	31.7044	-16.6465
17	0.0539	-0.1072	-0.138	0.0244	0.0366	0.0101	0.119	-0.1812	-0.0677	-0.7491	-0.0283	0.0635	-1.0407	0.537	0.0001	0.3462	-0.0027	0.0193	0.2105	0.0161	0.207	22.628	22.9434	-31.1366
18	0.0073	0.012	-0.0156	0.0074	0.0487	0.0191	-0.6548	-0.1935	-0.1851	-0.7542	0.1595	0.459	-0.1812	0.8866	-0.0007	1.2844	0.2776	-0.1084	0.405	-0.0218	1.098	23.0373	14.8256	-37.7451
19	0.0258	-0.0354	-0.083	-0.0134	-0.023	0.0882	0.6443	1.2769	-0.8718	-0.453	-0.3408	0.2634	0.0527	0.2371	0.0001	0.3848	0.0772	-0.0066	0.3707	-0.0376	0.28	10.296	19.6433	-40.6174
20	0.0668	0.045	0.019	0.1482	-0.0245	0.014	-0.6366	1.4005	-0.7866	0.4904	-0.999	0.7009	0.7252	0.2246	-0.002	0.6508	-0.0334	0.0406	0.5151	-0.1297	0.4864	1.5796	17.0409	-40.5091
21	0.1385	0.0238	-0.0735	0.034	-0.1809	-0.0245	0.1153	0.3714	-0.1953	-0.2114	-0.0625	1.1143	0.1975	-0.3485	0.0004	0.334	-0.0148	0.0355	0.3951	-0.0043	0.4071	-9.614	23.0609	-70.4294
22	-0.1744	0.1942	0.1632	0.117	0.1097	0.1225	-0.2559	-0.2913	0.922	-0.5625	0.1492	0.9305	-0.4321	-0.2312	-0.0002	0.3523	0.035	-0.0162	0.3271	0.0031	0.4473	0.8131	37.9022	-69.9735
23	0.0315	-0.0412	-0.1029	0.1209	0.1383	0.0733	-0.18	-0.509	1.3295	-1.4546	-0.1698	0.1946	0.1125	-0.0797	-0.0003	0.2641	0.0164	-0.0252	0.4464	0.053	0.6251	21.1628	52.1131	-67.6292
24	0.1099	-0.0226	0.1251	0.2626	-0.4474	0.3226	-0.1443	-0.1216	-0.4124	0.0976	-0.5612	-0.5703	0.0041	0.1431	-0.0003	0.269	0.0086	0.0009	0.333	0.1006	0.3875	21.4838	43.6301	-62.4978
25	0.1671	0.2915	-0.231	0.1172	-0.0589	0.383	0.0889	-0.2006	0.2283	0.276	-0.0881	-0.0433	-0.1965	-0.3319	0	0.2499	0.0295	0.0008	0.252	0.0018	0.2405	2.6889	35.4549	-61.415
26	-0.4077	1.0188	-0.6695	0.4693	-0.4495	-0.1075	0.0073	0.1072	0.156	-0.1147	0.1221	0.0778	0.0568	-0.2061	-0.0001	0.2595	0	0.0372	0.2584	0.0092	0.2295	7.7022	29.0569	-62.4036
27	0.2357	0.2379	-0.146	0.2293	-0.0823	0.0005	-0.115	-0.0716	0.2764	-0.4496	0.1294	-0.0113	-0.3038	0.1856	0.0001	0.4441	-0.017	-0.0023	0.2773	0.0465	0.3183	16.9094	42.0225	-76.2325
28	0.0874	-0.0334	0.0809	0.008	-0.0986	0.0814	0.3838	-0.3192	-0.1261	0.3797	-0.6196	-1.3125	-0.0766	-0.0538	0	0.7018	-0.1446	0.0058	0.4549	0.0215	0.7266	28.9749	38.7258	-71.0007
29	0.2687	0.1457	-0.313	0.163	-0.1383	0.1031	-0.1398	0.4843	-0.2441	-0.4553	0.2064	-0.1071	0.0094	0.3665	0.0001	0.2837	-0.0076	0.0827	0.2767	-0.0051	0.3154	22.4404	31.4403	-74.555
30	0.1893	-0.0422	0.1718	0.0343	-0.0425	0.0396	-0.291	-0.3926	-0.393	-0.5658	-0.4694	0.1198	0.0982	0.0062	0.0002	0.3926	-0.0513	0.0117	0.3831	0.0375	0.4119	13.7826	27.2799	-82.8319
31	0.0766	-0.0338	-0.0559	0.0533	0.1051	0.0286	0.1708	-0.1158	0.3487	-0.3279	0.1905	-0.4357	0.457	-0.2455	-0.0003	0.3974	0.0755	-0.0399	0.2708	0.037	0.3187	3.8859	28.8042	-78.9866
32	0.0321	0.0849	-0.4423	0.2646	0.235	0.5217	-0.1459	-0.2381	0.1758	0.0032	0.067	0.0791	0.3879	-0.0931	0.0001	0.2529	0.0162	0.0112	0.2901	-0.0296	0.3069	6.1621	22.2979	-65.0408
33	0.0196	-0.0311	0.0129	-0.0367	-0.0117	0.0312	-0.419	0.1864	-0.086	0.7009	-0.0856	0.0278	0.2745	0.418	-0.0002	1.1606	0.3443	0.2616	0.7187	0.1475	0.5327	4.6281	13.2819	-50.6513
34	-0.0345	-0.0536	0.0779	-0.0093	-0.1876	0.2457	0.039	0.3015	-0.6871	0.118	0.1814	-0.2355	0.8255	-1.2167	0	0.5138	-0.1153	0.059	0.4137	0.0483	0.4762	-1.231	14.3589	-57.1136
35	-0.0593	-0.1809	0.1016	-0.0933	-0.2742	0.1315	-0.1271	-0.0436	0.0506	-0.2102	-0.1622	0.0635	0.2254	-0.5674	0.0003	0.2571	-0.0024	-0.0139	0.3135	0.0059	0.3214	-2.0505	18.9173	-74.8574
36	0.277	0.1555	0.0742	0.145	-0.1154	0.3959	0.2082	-0.1106	-0.1859	0.0428	0.0896	0.211	-0.075	0.1225	-0.0004	0.2988	0.0375	-0.0539	0.2848	0.0202	0.2059	2.7562	15.922	-85.3321
37	0.2131	-0.1627	0.1298	0.2334	-0.1661	0.0472	0.0414	-0.135	-0.385	-0.2912	0.1721	-0.4013	-0.3941	0.135	0.0002	0.2648	-0.0118	0.0083	0.2337	-0.0191	0.267	12.8708	20.4028	-73.3857
38	0.4672	0.2903	-0.5427	0.2596	-0.3721	0.4528	0.1737	-0.0713	0.1513	0.1368	-0.2693	-0.369	0.0258	0.2102	-0	0.2981	-0.0401	-0.0541	0.2176	-0.0022	0.3496	23.0038	30.7323	-59.2448
39	0.1255	-0.0979	0.0798	0.1096	-0.0366	-0.004	-0.0668	-1.3966	-0.16	-0.0474	-0.384	-0.5533	-0.157	0.2764	0.0001	0.5307	-0.0899	-0.023	0.428	-0.0091	0.3447	11.7478	33.7151	-50.8169
40	-0.0178	-0.0578	0.0324	0.0554	-0.0162	-0.0263	-0.1215	-1.2411	0.9205	-0.7051	-0.3271	0.3717	-0.3598	-0.3197	-0.0007	0.6719	0.0349	0.0612	0.455	-0.1497	0.4409	1.2191	35.0202	-50.6206
41	-0.0402	0.2273	0.1279	0.4078	0.1649	0.5123	0.0285	-0.1066	0.2488	0.2349	-0.0261	-0.0982	-0.4505	0.0603	0.0001	0.3692	0.0206	-0.0044	0.3071	-0.0467	0.3112	20.2745	53.6496	-12.556
42	-0.0464	-0.013	-0.0602	0.064	0.1415	0.1035	0.1101	-0.2541	-0.3325	-0.3856	0.0515	-0.3952	-0.2775	0.4473	-0	0.5305	-0.0839	0.1303	0.5187	-0.013	0.4605	32.9685	49.2264	-37.4767
43	-0.0149	-0.0469	0.1291	-0.1335	-0.1793	0.2486	-0.0415	-0.0087	-0.1271	0.1273	-0.263	-0.7713	0.1512	0.3983	-0.0002	0.2974	-0.0184	0.0233	0.3142	0.0201	0.3178	32.5636	49.6667	-24.741
44	0.5645	0.4187	0.2283	0.1311	0.2423	0.8942	-0.0713	0.029	-0.2009	-0.0232	-0.0781	0.3577	-0.157	0.3767	-0	0.3314	-0.0115	-0.0142	0.3591	0.0112	0.2479	29.2886	44.392	-10.4614
45	0.0316	-0.0149	-0.2853	-0.2927	0.2022	0.8367	0.0362	0.0745	-0.0882	0.0339	-0.0262	-0.0718	-0.0795	0.1781	0	0.2362	-0.0318	-0.0198	0.2811	-0.0202	0.2851	23.3295	43.8403	-24.8496
46	0.0847	-0.0992	0.0189	0.1185	-0.0619	0.0253	-0.154	-1.1003	0.0292	-0.3096	0.002	-0.1481	-0.7816	-0.2911	-0.0001	0.4503	-0.0491	-0.0757	0.6228	0.0121	0.2871	14.9746	52.566	-37.1556
47	0.1257	0.0752	-0.1454	-0.0084	0.123	0.133	-0.4052	0.3382	0.3253	-0.7468	0.5321	0.0498	-0.0149	0.3815	0	0.4546	-0.1085	-0.0151	0.294	0.0257	0.3218	22.0906	51.2373	-39.8089
48	0.0741	0.0123	-0.0003	0.0953	-0.0228	-0.0359	0.3689	0.2893	-0.459	0.0983	-0.1182	-0.2831	1.1567	0.9285	0.0009	1.362	0.0133	0.2857	1.2575	0.0486	0.4884	24.5917	42.6291	-45.2274
49	0.077	0.0026	0.0102	-0.0078	-0.0841	0.109	-0.5257	0.3047	-1.0402	-0.165	0.5481	0.5495	-0.2796	-0.6809	-0.0005	0.5919	-0.0721	0.0376	0.3749	-0.087	0.2831	21.0368	39.2332	-39.6358
50	-0.0479	-0.0702	0.1534	-0.0214	0.1217	0.0878	-0.2667	0.9361	-0.1744	0.1042	0.1823	0.599	0.266	-0.6147	-0.0011	0.2743	-0.0318	-0.0633	0.3314	0.0209	0.2796	12.9523	43.0205	-33.8662
51	0.0181	0.0899	-0.0061	0.1475	0.027	-0.0243	-0.2379	0.5252	1.5341	-0.2256	0.0286	0.0789	-0.3972	0.0184	0.0008	0.3597	-0.0152	-0.0545	0.4049	0.0286	0.3046	6.9432	48.5716	-28.5812
52	0.0336	0.0572	0.1032	0.0863	-0.12	0.1286	-0.1512	-0.0012	-0.1017	0.252	0.0528	0.3995	-0.2723	-0.2879	0.0002	0.3532	0.0159	-0.0421	0.2716	0.0254	0.2537	13.773	50.1401	-19.4485
53	0.2301	-0.2357	-0.3293	0.0652	-0.1237	0.2153	-0.1041	-0.0242	-0.2717	-0.3654	0.2731	0.03	0.0657	-0.3179	0	0.2261	-0.041	-0.0188	0.2211	0.0191	0.196	22.4152	36.1828	-14.5492
54	0.0265	-0.0242	0.0147	-0.0042	-0.0217	0.0501	-0.4299	-0.1579	-0.6287	0.0054	-0.738	-0.1852	0.1955	0.4901	0.0012	0.5963	0.1446	0.0493	0.4156	0.0867	0.5085	29.6849	28.3508	-3.2236
55	0.1323	-0.1079	0.1464	0.1079	-0.0803	0.1071	-0.5967	-0.1163	1.4916	0.8447	0.1217	0.2599	-0.0081	-0.7514	-0.0009	0.3649	0.0016	-0.0077	0.342	0.0167	0.207	25.0921	32.9258	-3.3307
56	0.7676	0.3786	-0.451	0.2018	-0.338	0.0325	-0.0018	-0.078	0.167	0.297	-0.0519	0.0995	-0.1987	-0.1535	-0.0001	0.2844	0.0308	0.0056	0.3095	-0.0311	0.315	7.6978	44.8202	-10.6085
57	0.0886	0.3939	0.0448	-0.0916	0.8671	0.0557	-0.0639	0.1114	0.389	-0.0991	0.0243	0.1235	-0.1026	-0.0944	-0	0.2254	0.0176	0.011	0.282	0.0234	0.2867	11.4196	38.9248	-23.4397
58	0.198	-0.0247	0.168	0.2586	0.0752	0.1942	0.2878	-0.4081	-1.2143	-0.4178	-0.4131	-0.6935	-0.2341	0.3268	-0.0001	0.365	-0.0051	0.1002	0.3817	-0.0588	0.4667	28.8647	33.4274	-33.9288
59	0.1936	0.1448	-0.1012	0.0832	0.238	0.0729	0.0509	0.0703	-0.3974	0.02	0.3263	-0.674	0.5787	0.1205	0.0016	0.3481	0.0481	0.0306	0.6077	0.036	0.5246	37.589	37.6508	-24.7861
60	0.0716	0.1453	0.0424	0.0931	-0.0878	0.0955	-0.5318	0.6898	0.231	0.9126	0.6465	-1.0982	-0.3907	1.7318	0.0014	0.3908	-0.1447	-0.1076	0.6266	-0.1462	0.7462	39.5876	44.4984	-14.5798
61	0.2234	-0.2347	0.1361	0.2509	0.0852	0.1268	0.3554	-0.3263	0.2134	-0.072	-0.3273	0.1343	-0.2304	0.3228	-0.0002	0.4622	0.0198	-0.0111	0.3001	-0.0933	0.2899	17.1625	1.9854	-87.4197
62	0.3136	0.2279	0.0882	0.1302	-0.3101	-0.0646	0.1493	0.2167	-0.2619	-0.1259	-0.0191	-0.248	0.825	0.3071	0.0003	0.3867	0.0403	0.0131	0.3208	-0.0442	0.3957	23.3464	-3.5691	-71.209
63	0.0638	0.1525	0.0327	0.096	0.0793	0.009	0.2328	0.2925	0.2712	0.8263	-0.3954	-0.5316	-0.3192	0.4429	0.0006	0.5266	-0.0469	-0.1563	0.4759	-0.0205	0.5437	32.7793	2.6768	-52.0415
64	0.0494	-0.2579	-0.3613	0.0857	-0.0445	0.1371	-0.0071	0.1153	0.3043	-0.0038	-0.23	-0.1135	0.0873	0.2412	-0.0002	0.2766	-0.0029	-0.0208	0.2787	-0.0136	0.3243	32.9131	3.3388	-64.0309
65	1.3553	0.1318	0.6694	0.3844	0.1232	0.852	-0.1077	-0.0093	0.1886	-0.1062	0.1026	-0.0986	0.0547	0.2608	-0	0.2332	0.0238	0.0478	0.2458	0.0138	0.235	27.01	9.202	-73.7107
66	-0.0116	-0.0178	-0.0156	0.1022	-0.0399	-0.0113	-0.2665	-0.2534	-0.6809	0.5522	0.1334	-1.0764	0.4556	0.1778	0.0005	0.3777	0.0818	0.022	0.3639	0.0295	0.2736	15.7198	-1.0333	-58.4541
67	-0.0131	0.0316	0.1868	-0.0174	0.1897	0.2634	-0.1152	-0.181	-0.5743	0.2442	0.4623	0.1009	0.1833	0.1833	0.0003	0.3968	0.0816	0.0222	0.3944	0.0294	0.2929	21.2253	-0.032	-52.5257
68	0.0632	0.0264	-0.0454	0.0211	-0.0217	0.0449	0.486	-0.4573	1.2008	0.5339	0.9911	0.4539	-1.4143	0.7397	0.001	0.8764	0.3409	-0.0222	0.9213	-0.0169	0.3531	21.7559	8.3029	-44.7592
69	0.0444	0.0632	-0.0205	0.0413	-0.0599	0.0296	-0.4505	0.4221	1.0835	0.1834	-0.4076	0.4497	-0.6225	0.3847	-0.001	0.5867	-0.0052	-0.0362	0.4426	-0.0127	0.3377	22.358	14.7567	-50.2432
70	0.0504	-0.1993	-0.102	0.0611	0.4175	0.1072	0.2277	-0.4368	0.3595	0.3223	-0.1371	0.6126	0.2333	-0.3586	-0.0003	0.3397	0.0056	0.0468	0.2901	-0.0242	0.2161	13.8857	9.3043	-56.213
71	0.0682	-0.047	0.0302	0.1332	-0.1012	0.0872	0.5702	0.5003	-0.6256	-0.4915	-0.1121	0.7476	0.6874	0.0162	-0.0005	0.2516	-0.0746	0.0918	0.291	-0.0392	0.2602	7.0421	3.7608	-62.2661
72	0.101	0.0279	-0.1503	0.0285	-0.1069	0.2586	0.0598	0.0706	-0.2358	-0.184	0.0811	0.455	0.2257	-0.0571	0.0001	0.3712	0.0193	0.0303	0.27	0.0202	0.3403	13.9007	2.2898	-71.3892
73	0.1346	-0.1266	-0.0611	0.0345	-0.0075	-0.0585	0.2115	-0.0169	0.84	0.5519	-0.4327	-0.303	0.009	-0.1665	-0.0003	0.2307	0.0167	0.0158	0.219	0.0162	0.239	21.3602	13.5851	-75.3606
74	0.0246	-0.0372	0.0532	0.0198	-0.0868	0.0826	-0.7192	0.4242	-0.59	-0.1712	2.2249	-1.1394	-1.28	-0.3329	0.0012	0.8111	0.196	0.2341	1.3023	-0.2334	1.4001	25.7834	22.176	-81.8895
75	0.1064	0.1149	0.0071	0.0941	0.0449	0.1117	0.6652	1.0443	0.997	-1.2672	-0.1264	-1.9848	0.0646	-0.4141	0.003	0.5927	0.1198	0.3147	0.4111	0.0745	0.8259	22.9094	17.012	-86.243
76	0.9126	-0.1073	0.4772	0.3964	-0.3084	-0.1737	0.2583	0.2894	-0.0006	-0.3153	-0.0798	0.2211	0.1654	-0.0695	0	0.2487	0.0026	-0.0196	0.2618	-0.034	0.3009	5.7482	6.4606	-79.4219
77	-0.1638	0.0254	0.0347	0.0034	0.4301	-0.1945	0.0407	-0.1249	-0.0366	0.0269	-0.0821	0.022	0.0908	-0.0606	-0	0.2322	-0.0024	-0.0098	0.2713	0.0149	0.2921	11.9811	13.5871	-67.1405
78	0.0744	0.0266	-0.006	0.2046	-0.0299	0.242	-0.4218	-0.3101	1.4811	-0.0571	-0.2803	0.0543	-0.3925	0.4396	0.0008	0.3302	0.0371	-0.0762	0.492	-0.0464	0.4249	30.0953	19.0684	-56.1326
79	0.2065	0.2095	-0.0013	0.1663	0.0748	-0.0324	0.0332	-0.3734	-0.1803	0.0497	0.2907	-0.7142	-0.1797	0.8087	0.0011	0.319	-0.0207	0.0034	0.4399	-0.0171	0.6067	37.9349	14.6183	-67.8448
80	0.1121	-0.1133	-0.0207	0.0294	0.0472	0.1327	-0.5723	0.0549	0.9028	-1.7972	0.7721	-1.0631	0.4248	0.9855	0.0033	0.4088	0.1371	0.1588	0.6285	-0.074	0.6049	39.5538	6.7236	-76.4779

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 306:316)
2	X-RAY DIFFRACTION	2	(chain A and resid 317:328)
3	X-RAY DIFFRACTION	3	(chain A and resid 329:337)
4	X-RAY DIFFRACTION	4	(chain A and resid 338:350)
5	X-RAY DIFFRACTION	5	(chain A and resid 351:366)
6	X-RAY DIFFRACTION	6	(chain A and resid 367:396)
7	X-RAY DIFFRACTION	7	(chain A and resid 397:410)
8	X-RAY DIFFRACTION	8	(chain A and resid 411:417)
9	X-RAY DIFFRACTION	9	(chain A and resid 418:423)
10	X-RAY DIFFRACTION	10	(chain A and resid 424:433)
11	X-RAY DIFFRACTION	11	(chain A and resid 434:437)
12	X-RAY DIFFRACTION	12	(chain A and resid 438:459)
13	X-RAY DIFFRACTION	13	(chain A and resid 460:466)
14	X-RAY DIFFRACTION	14	(chain A and resid 467:472)
15	X-RAY DIFFRACTION	15	(chain A and resid 473:501)
16	X-RAY DIFFRACTION	16	(chain A and resid 502:517)
17	X-RAY DIFFRACTION	17	(chain A and resid 518:526)
18	X-RAY DIFFRACTION	18	(chain A and resid 527:533)
19	X-RAY DIFFRACTION	19	(chain A and resid 534:540)
20	X-RAY DIFFRACTION	20	(chain A and resid 541:546)
21	X-RAY DIFFRACTION	21	(chain B and resid 306:316)
22	X-RAY DIFFRACTION	22	(chain B and resid 317:328)
23	X-RAY DIFFRACTION	23	(chain B and resid 329:337)
24	X-RAY DIFFRACTION	24	(chain B and resid 338:350)
25	X-RAY DIFFRACTION	25	(chain B and resid 351:366)
26	X-RAY DIFFRACTION	26	(chain B and resid 367:396)
27	X-RAY DIFFRACTION	27	(chain B and resid 397:410)
28	X-RAY DIFFRACTION	28	(chain B and resid 411:421)
29	X-RAY DIFFRACTION	29	(chain B and resid 422:433)
30	X-RAY DIFFRACTION	30	(chain B and resid 434:438)
31	X-RAY DIFFRACTION	31	(chain B and resid 439:446)
32	X-RAY DIFFRACTION	32	(chain B and resid 447:459)
33	X-RAY DIFFRACTION	33	(chain B and resid 460:466)
34	X-RAY DIFFRACTION	34	(chain B and resid 467:477)
35	X-RAY DIFFRACTION	35	(chain B and resid 478:491)
36	X-RAY DIFFRACTION	36	(chain B and resid 492:503)
37	X-RAY DIFFRACTION	37	(chain B and resid 504:515)
38	X-RAY DIFFRACTION	38	(chain B and resid 516:531)
39	X-RAY DIFFRACTION	39	(chain B and resid 532:540)
40	X-RAY DIFFRACTION	40	(chain B and resid 541:546)
41	X-RAY DIFFRACTION	41	(chain C and resid 305:328)
42	X-RAY DIFFRACTION	42	(chain C and resid 329:348)
43	X-RAY DIFFRACTION	43	(chain C and resid 349:358)
44	X-RAY DIFFRACTION	44	(chain C and resid 359:376)
45	X-RAY DIFFRACTION	45	(chain C and resid 377:396)
46	X-RAY DIFFRACTION	46	(chain C and resid 397:402)
47	X-RAY DIFFRACTION	47	(chain C and resid 403:413)
48	X-RAY DIFFRACTION	48	(chain C and resid 414:420)
49	X-RAY DIFFRACTION	49	(chain C and resid 421:425)
50	X-RAY DIFFRACTION	50	(chain C and resid 426:434)
51	X-RAY DIFFRACTION	51	(chain C and resid 435:439)
52	X-RAY DIFFRACTION	52	(chain C and resid 440:449)
53	X-RAY DIFFRACTION	53	(chain C and resid 450:461)
54	X-RAY DIFFRACTION	54	(chain C and resid 462:467)
55	X-RAY DIFFRACTION	55	(chain C and resid 468:473)
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