PDB-3osa: Estrogen Receptor

ID or keywords:

Entry

Database: PDB / ID: 3osa

Title

Estrogen Receptor

Components

Estrogen receptor

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: 2.296 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_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_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	Feb 21, 2024	Group: Data collection / Category: chem_comp_atom / chem_comp_bond

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3osa.cif.gz	389.2 KB	Display	PDBx/mmCIF format
PDB format	pdb3osa.ent.gz	323.8 KB	Display	PDB format
PDBx/mmJSON format	3osa.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/os/3osa ftp://data.pdbj.org/pub/pdb/validation_reports/os/3osa	HTTPS FTP

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Related structure data

Related structure data	2qxsC 2qzoC 3os8C 3os9C C: citing same article (ref.)
Similar structure data	4q50-1 5m8l-3 4q50-4 5tn9-2 3fdh-d 3os8-1 3os8-2 3sgh-2 6avk-1 1p4o-2 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

119 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
59.7 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
59.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	53.559, 58.478, 93.319
Angle α, β, γ (deg.)	85.88, 74.75, 62.76
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
2	1	1	chain B
1	1	2	chain C
2	1	2	chain D

NCS ensembles :

ID
1
2

#1: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 29465.605 Da / Num. of mol.: 4 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: Chemical	ChemComp-KN3 / 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol Mass: 362.346 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₉H₁₇F₃N₂O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 311 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.12 Å³/Da / Density % sol: 42.08 %
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: 2.296→38.15 Å / Num. all: 38048 / Num. obs: 38048 / % possible obs: 87.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.296→38.15 Å / SU ML: 2.08 / σ(F): 0.15 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24	1908	5.01 %	RANDOM
R_work	0.1963	-	-	-
obs	0.1985	38048	87.83 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 55.96 Å² / k_sol: 0.379 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.512 Å²	-2.3765 Å²	-1.0069 Å²
2-	-	-10.774 Å²	0.1772 Å²
3-	-	-	14.286 Å²

Refinement step

Cycle: LAST / Resolution: 2.296→38.15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7315	0	104	311	7730

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.015	7633
X-RAY DIFFRACTION	f_angle_d	1.656	10344
X-RAY DIFFRACTION	f_dihedral_angle_d	17.934	2772
X-RAY DIFFRACTION	f_chiral_restr	0.097	1212
X-RAY DIFFRACTION	f_plane_restr	0.006	1280

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1867	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1867	X-RAY DIFFRACTION	POSITIONAL	0.162
2	1	C	1747	X-RAY DIFFRACTION	POSITIONAL
2	2	D	1747	X-RAY DIFFRACTION	POSITIONAL	0.133

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 (%)
2.2965-2.3539	0.3236	97	0.2558	1955	X-RAY DIFFRACTION	65
2.3539-2.4175	0.3208	112	0.2499	2197	X-RAY DIFFRACTION	75
2.4175-2.4887	0.3097	144	0.2263	2285	X-RAY DIFFRACTION	79
2.4887-2.569	0.2705	134	0.2196	2391	X-RAY DIFFRACTION	81
2.569-2.6608	0.2776	141	0.2086	2437	X-RAY DIFFRACTION	82
2.6608-2.7673	0.2419	114	0.2103	2512	X-RAY DIFFRACTION	86
2.7673-2.8932	0.2425	122	0.2002	2573	X-RAY DIFFRACTION	88
2.8932-3.0456	0.2124	164	0.1933	2645	X-RAY DIFFRACTION	91
3.0456-3.2364	0.2456	125	0.1871	2768	X-RAY DIFFRACTION	93
3.2364-3.4861	0.26	166	0.1826	2754	X-RAY DIFFRACTION	95
3.4861-3.8366	0.1918	134	0.1679	2894	X-RAY DIFFRACTION	97
3.8366-4.3911	0.183	148	0.154	2904	X-RAY DIFFRACTION	99
4.3911-5.5296	0.2023	162	0.168	2895	X-RAY DIFFRACTION	99
5.5296-38.1582	0.2379	145	0.2111	2930	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	0.0672	-0.0654	0.0112	0.016	-0.1293	0.106	0.0612	0.0549	-0.0785	-0.1176	-0.1053	-0.3669	0.1081	0.2523	0.0002	0.1421	0.0387	0.0139	0.1742	0.0137	0.2581	5.1676	-26.0594	-69.4213
2	-0.0007	0.002	0.0081	-0.0026	0.0034	0.0103	-0.1816	0.1099	-0.213	-0.0425	-0.2881	-0.0427	-0.1052	-0.2362	0.0001	0.3712	0.054	-0.1013	0.3469	0.0605	0.7935	-18.356	-47.8851	-66.8561
3	-0.0117	-0.007	0.0405	0.0154	0.0005	0.0018	0.0531	0.0212	0.2295	-0.124	0.0514	0.2474	0.1438	0.1281	-0.0002	0.1273	-0.0071	-0.0176	0.1383	0.0063	0.2445	-20.8472	-39.5756	-62.5984
4	0.1259	-0.1211	-0.0172	0.0661	0.0339	0.0324	-0.0495	0.22	-0.2331	0.1593	0.0378	0.0396	-0.0836	0.1688	-0.0017	0.1081	0.0083	-0.0084	0.095	0.0124	0.0991	-2.1749	-31.3815	-60.4379
5	-0.0025	0.0043	-0.0116	0	-0.0059	0.0003	-0.1482	-0.1244	0.0622	0.1851	0.2063	-0.0267	-0.0213	-0.0706	0.0002	0.2568	-0.0489	-0.0874	0.3133	0.0539	0.211	2.8204	-19.3504	-54.4104
6	0.2392	0.0398	-0.0871	0.2871	-0.3326	1.5411	0.3225	-0.0874	0.2118	0.0458	0.2837	0.1035	-0.0015	-0.2011	0.4515	0.0972	0.0274	-0.0398	0.0268	0.0017	0.0317	-9.4709	-25.6964	-64.4193
7	0.0029	0.0039	-0.0021	-0.0027	0.0118	-0.0017	0.0614	-0.0372	-0.0692	-0.1131	0.0352	0.0086	0.0881	-0.0327	-0.0001	0.374	-0.0034	-0.15	0.1879	-0.0418	0.2883	-16.3183	-34.1326	-79.6252
8	0.0506	-0.0282	0.0009	0.0342	0.0234	0.0198	-0.0953	-0.0668	0.0618	-0.1777	-0.0471	0.0498	0.0909	0.3635	-0.0389	0.1808	0.1815	-0.0181	-0.7014	-0.1542	0.2061	-17.999	-37.9675	-72.9019
9	-0.0038	0.0036	-0.0072	-0.0024	0.0239	0.0026	0.0399	-0.1447	0.1006	-0.0853	-0.1699	0.1945	0.1014	0.0136	-0	0.4178	-0.0902	-0.1165	0.3093	-0.0061	0.7466	-28.3191	-33.5439	-68.5822
10	-0.001	0.0052	0.0213	0.013	-0.0071	0.0112	-0.2453	0.0722	-0.0006	-0.1484	0.2064	-0.0166	-0.0383	-0.2192	0	0.1729	0.0121	-0.0498	0.1672	0.0102	0.1851	-21.6782	-26.2517	-73.4191
11	0.001	-0.0008	-0.0021	0.0022	0.0037	-0.0012	-0.076	-0.0604	0.006	-0.1766	-0.0475	-0.0613	0.1007	0.0671	-0.0001	0.2219	-0.0893	0.0047	0.3148	-0.0335	0.231	-13.2777	-22.8851	-81.8432
12	0.4079	0.3394	0.0247	0.4505	-0.0622	0.4513	-0.1915	0.0975	0.0511	-0.1453	-0.171	-0.3099	-0.1682	0.1673	-0.0298	0.0843	0.019	0.0418	0.0915	-0.0045	0.1286	-4.0485	-20.948	-71.8795
13	0.1488	0.0776	-0.0026	0.0622	-0.0314	-0.0865	0.0194	-0.0272	0.0763	0.1057	0.0122	0.0752	-0.0107	0.0031	0.0014	0.739	0.5327	-0.0006	0.6092	0.0849	0.3458	-7.0319	-11.1218	-55.2799
14	-0.0133	0.0058	-0.0048	0.0121	-0.0052	-0.0026	0.0002	0.024	-0.0064	-0.0352	-0.0308	0.0247	-0.0836	-0.0551	-0	0.8839	-0.1337	-0.2357	0.7394	-0.0281	1.1006	0.7778	-7.2361	-47.9169
15	0.0034	-0.0012	-0.0037	0.0037	0.0005	0.0036	-0.1157	-0.1415	0.0477	0.0036	-0.0553	0.0259	0.0421	0.0865	0.0001	0.381	-0.0845	0.0543	0.2794	0.0519	0.5563	2.369	-8.473	-54.3052
16	0.0196	0.0039	-0.0308	-0.0009	-0.0159	0.0132	0.0968	-0.0299	0.1895	0.0564	0.1923	-0.006	-0.235	0.1922	0.0003	0.2722	0.0704	-0.1243	0.3297	0.017	0.2546	3.2294	-11.1036	-61.1854
17	0.2143	0.2303	0.2423	0.3855	0.0106	0.3341	0.058	0.0759	-0.1242	-0.1437	0.08	-0.0656	0.1313	0.2888	0.2004	0.0065	-0.0185	0.0793	0.0632	0.0572	0.0016	-1.9356	-12.8142	-78.4352
18	0.0024	-0.0228	0.0746	0.0823	-0.0407	-0.0019	-0.1187	0.2587	0.1286	0.3974	0.0001	0.0744	0.2045	0.1201	-0.0436	-1.0399	-0.7881	-0.3852	-0.4961	-0.263	-0.0549	-18.3422	-19.772	-66.0845
19	0.0008	-0.0145	-0.031	-0.0078	0.0021	0.0023	0.2732	0.0955	-0.1021	0.187	-0.01	0.1359	-0.0121	-0.2408	-0.0001	0.4607	0.0366	-0.038	0.175	-0.0011	0.3169	-22.6865	-28.5556	-54.9864
20	-0.01	0.0143	0.0285	0.0339	-0.0755	0.1228	0.0452	-0.3984	0.1226	-0.0613	-0.0298	0.1469	0.0924	-0.1943	-0.0212	0.2741	-0.1004	0.0994	0.0111	0.1226	-0.0061	-5.8982	-29.0007	-49.7878
21	0.0041	-0.0017	0.0054	-0.0024	-0.0048	0.0018	-0.1218	-0.0082	-0.0205	-0.0398	0.0138	-0.0115	-0.0654	-0.0465	-0	0.304	0.1148	0.0178	0.1853	0.0147	0.3935	11.9118	-26.3626	-21.8152
22	-0.1215	0.1979	-0.1965	-0.1287	0.0108	0.1933	-0.2237	-0.065	0.2736	0.2516	0.0828	-0.1842	-0.2136	0.3445	-0.0045	0.0925	-0.0339	-0.0371	0.1305	-0.0183	0.1437	2.196	-12.2584	-19.1809
23	-0.0089	0.0041	-0.0103	0.0057	0.0005	0.0111	-0.0139	0.1772	0.2492	-0.0142	-0.228	0.037	0.1357	0.1002	-0.0001	0.3114	0.0529	-0.1335	0.5382	-0.081	0.6399	-18.5496	5.6909	-22.6127
24	-0.0048	0.005	-0.0146	0.0386	-0.0355	0.0165	0.0051	-0.0412	0.0771	0.1551	-0.3014	0.2774	-0.0653	0.0358	0.0002	0.111	-0.0156	-0.0279	0.1333	-0.0834	0.2187	-21.1189	-3.0157	-26.5284
25	0.0106	0.1011	0.0003	0.0175	0.0129	0.295	-0.1424	-0.0224	0.1742	-0.179	0.0106	0.0356	0.0279	0.1197	-0.0258	0.0715	-0.0282	0.0173	0.0862	0.0133	0.1509	-2.0612	-11.0995	-28.6808
26	-0.0146	0.0055	0.0281	0.0102	-0.0046	0.0085	-0.1617	0.132	-0.2657	-0.1958	0.0168	0.16	-0.0295	0.0018	-0	0.2317	0.0267	0.0864	0.2635	0.0177	0.255	2.9122	-23.1087	-34.7492
27	0.0773	-0.066	-0.0845	0.1569	-0.1568	0.3613	-0.013	-0.0534	0.0531	0.1054	0.1191	0.2667	-0.0367	0.0709	0.261	0.1424	-0.0078	0.0329	0.1008	0.0094	0.0187	-9.3353	-16.7902	-24.6781
28	-0.0068	-0.0186	-0.0066	0.0152	-0.0043	-0.0065	0.012	-0.2473	0.1014	0.1356	-0.0135	-0.0414	0.014	-0.0465	0	0.1868	-0.0427	0.0293	0.1055	-0.0361	0.1175	-15.6173	-5.5085	-13.7488
29	-0.0009	-0.0041	0.0019	-0.001	-0.0009	-0.0048	-0.0021	0.0435	-0.0142	-0.0581	0.0705	-0.0495	-0.0803	0.1196	0	0.7695	0.3153	0.5243	0.6695	0.1689	0.7081	-26.479	-6.192	-14.5254
30	0.001	0.0025	0.0082	0.0016	-0.0025	-0.0025	-0.1412	0.0962	-0.1123	-0.0651	-0.1228	0.096	0.0842	-0.0132	-0.0003	0.3234	0.1208	-0.144	0.3728	-0.1796	0.8171	-28.8699	-11.3414	-22.7826
31	0.1295	-0.0402	-0.0459	0.0782	-0.001	0.0045	-0.0863	-0.3158	0.1872	0.2472	0.1666	-0.0227	-0.0418	-0.2217	0.0385	0.0668	0.0245	0.0521	0.0413	0.0076	0.1206	-21.1263	-16.1066	-15.3811
32	0.0016	0.0045	-0.0005	0.0086	0.004	-0.0003	-0.1027	-0.0109	-0.0387	0.0886	0.0174	0.1278	0.0217	-0.0843	0	0.2397	0.021	-0.0213	0.1948	-0.0429	0.1809	-13.0836	-19.6452	-7.2445
33	0.0724	0.0401	-0.0872	0.2311	0.0167	0.5179	0.1212	0.1557	0.2429	0.1954	-0.2388	-0.3868	0.5681	0.0253	-0.1304	0.103	-0.0559	-0.0305	0.0385	-0.0281	0.0286	-4.2388	-22.6543	-18.6561
34	-0.0024	-0.0016	-0.0012	0.0027	0.0061	0.0044	0.0389	-0.0166	-0.0129	-0.0855	0.0336	0.0937	0.0105	0.0435	0.0002	0.9399	0.0361	-0.0897	0.8873	-0.3609	0.9926	-4.9131	-33.4781	-39.026
35	0.0045	-0.0018	0.008	0.0031	-0.001	0.0025	-0.1271	0.0104	0.0352	0.0519	-0.1973	0.0148	-0.0641	0.0118	-0	0.6512	0.0909	-0.0292	0.3285	-0.0565	0.4479	3.0759	-34.2441	-38.0685
36	0.0053	-0.0026	0.0039	0.008	0.0031	-0.0108	0.2998	0.0366	-0.3034	0.0309	0.0792	0.0527	0.0956	0.3154	0	0.2075	0.0171	0.0506	0.1593	-0.0253	0.3368	2.7469	-32.2839	-29.1674
37	0.1547	0.0788	-0.0331	0.5852	-0.1595	0.0752	0.0472	0.0009	0.0245	0.3255	-0.0088	0.0036	-0.087	0.0101	0.0136	0.0669	0.0306	-0.0183	0.1081	-0.0131	0.0682	-2.7753	-29.1543	-11.302
38	-0.0477	-0.0363	0.07	0.0259	0.0202	0.1165	-0.3109	-0.0305	0.1271	-0.3015	-0.2625	-0.0268	-0.0511	-0.1436	-0.0274	0.0996	-0.0275	0.0593	0.0356	-0.1081	-0.0683	-18.3182	-22.0513	-24.519
39	0.0068	-0.0067	0.0151	-0.0049	-0.0029	-0.0007	0.0784	0.0614	0.1687	-0.2022	-0.107	0.0582	-0.0846	-0.2565	-0	0.4153	0.0186	-0.0983	0.1367	0.087	0.4291	-22.3479	-13.8906	-34.1559
40	0.0073	-0.0105	0.0044	0.0055	-0.0339	0.0119	0.0875	0.3344	0.0863	-0.0976	-0.0161	0.1783	-0.0689	-0.0757	0.0001	0.32	0.0228	-0.0175	0.2327	0.0254	0.0902	-4.9894	-13.7068	-39.5926
41	-0.0028	0.0732	-0.0162	0.1314	-0.0899	-0.0058	-0.3029	0.0068	-0.0028	-0.2186	0.0438	-0.0797	-0.0832	0.0269	-0.0707	0.1933	0.0768	-0.3412	-0.0985	0.5106	-1.218	-15.9137	4.5365	-83.5861
42	0.0165	-0.0047	-0.0169	0.0258	0.0205	0.0234	-0.0107	0.0946	0.1887	-0.2486	-0.0589	0.2505	-0.2402	-0.0162	0.0004	0.1461	0.0382	-0.005	0.1541	0.027	0.3009	-25.0697	9.1367	-65.3369
43	-0.004	-0.0015	0.0032	-0.005	-0.0015	0.02	0.1013	-0.0387	0.0524	0.1294	-0.04	0.0872	-0.1373	-0.1538	0	0.3305	0.0008	0.1074	0.4106	0.0355	0.5788	-31.9564	0.9055	-52.5015
44	0.0527	0.0682	0.0315	-0.0026	0.0129	0.0053	0.0415	-0.0419	0.0109	-0.1032	-0.1742	0.4804	-0.1834	0.0571	-0.0055	0.1666	0.0317	-0.0191	0.144	-0.0086	0.0546	-29.8682	2.5496	-68.968
45	0.233	-0.13	-0.0535	0.0774	-0.1106	0.0605	-0.0571	0.0135	-0.0938	0.1588	0.0339	0.3934	0.14	-0.0028	-0.2463	-0.0024	-0.0097	-0.0737	0.0661	-0.0032	0.0299	-24.5034	-4.4139	-70.9573
46	0.0103	0.0138	-0.0027	0.002	-0.0019	-0.0052	-0.0565	0.0274	0.1276	0.1864	-0.042	-0.0313	-0.0812	0.0747	-0	0.2386	-0.0062	-0.0997	0.3383	0.002	0.2172	-13.7939	5.1856	-52.7665
47	0	-0.1185	0.0236	0.0811	-0.0551	0.06	0.0628	-0.2516	0.1488	0.2388	0.1329	-0.0827	-0.0011	-0.1628	0.0282	0.1544	0.1366	0.0264	0.203	-0.0397	0.1325	-22.0728	5.8087	-51.862
48	-0.0078	0.0027	-0.0043	0.0163	0.002	-0.0003	0.1017	-0.0364	-0.0429	0.0604	0.181	0.044	0.0821	-0.1466	0	0.7742	0.2776	0.0923	0.9237	0.0846	0.405	-19.8459	-3.4615	-44.2773
49	0.0294	0.0008	-0.0084	-0.005	0.012	0.0027	-0.1488	-0.2458	-0.1135	-0.0865	-0.2002	-0.0338	0.0415	0.0482	0.0001	0.407	0.0346	-0.0429	0.2414	0.0184	0.0955	-19.7834	-8.0661	-50.2039
50	-0.0441	-0.022	0.0721	-0.0408	0.0399	0.0095	0.1372	-0.1827	-0.1848	-0.2014	-0.2083	-0.0591	0.0251	0.1657	0.0229	0.1201	0.0111	-0.0499	0.1265	0.0409	0.0975	-11.4885	-3.7998	-56.8616
51	0.1776	0.0493	-0	0.2068	-0.1303	0.2758	0.0235	0.1372	0.3437	-0.1418	-0.2861	-0.3966	-0.1404	0.1607	-0.2175	0.0663	-0.0644	-0.1728	-0.0519	-0.2441	-0.3717	-13.471	-1.3512	-69.8595
52	0.0068	0.0009	0.0055	0.0132	-0.0001	0.0033	-0.1133	0.1049	0.0065	-0.0253	0.0234	-0.0418	0.1561	-0.0406	-0	0.6887	0.0353	-0.1015	0.5253	-0.1573	0.7949	-25.3638	-18.7405	-79.6182
53	0.0104	0.0008	0.0004	0.0038	0.002	0.0048	-0.1861	-0.1345	0.003	-0.0807	0.1351	0.1246	0.0009	0.1079	0	0.3923	-0.0822	0.0553	0.2253	0.0151	0.171	-27.0629	-16.2806	-88.6554
54	-0.0042	0.0017	0.0096	-0.0024	-0.0043	-0.0053	-0.0395	0.0152	-0.0085	-0.0987	-0.2308	0.1107	0.0423	0.0935	-0.0001	0.3617	0.0705	-0.0749	0.2194	-0.0838	0.0982	-22.0656	-11.5255	-84.9295
55	0.2359	-0.3626	0.2897	0.6755	0.1746	0.2631	-0.1041	0.0723	0.0422	0.0343	0.0617	-0.2993	-0.4079	-0.0255	-0.0397	-0.071	-0.0597	0.0339	0.0747	0.0108	0.1205	-6.17	-3.6552	-75.6184
56	-0.0562	0.0228	0.019	0.0129	0.0315	-0.0252	0.0111	-0.2333	0.0241	0.2196	0.2657	0.1435	0.087	-0.2947	0.0378	0.0635	-0.0022	-0.0138	0.1247	-0.0139	0.0569	-18.999	-12.0281	-61.996
57	0.0075	-0.0038	-0.0133	0.0042	-0.0124	-0.0034	0.0382	-0.0479	-0.2415	-0.003	-0.1442	-0.0287	-0.0689	-0.2618	-0	0.2114	0.0259	0.1051	0.3335	0.0363	0.2354	-27.5976	-14.3351	-55.8782
58	-0.0003	-0.0031	0.0021	-0.0082	-0.0032	-0.0001	0.0626	-0.0251	-0.0799	-0.0136	0.0924	0.08	-0.0294	0.0788	0.0001	0.4773	0.2527	0.0204	1.1291	0.1618	0.5056	-35.0467	-11.4791	-55.1545
59	-0.0059	-0.0077	0.0002	0.0017	0.0066	-0.0008	-0.2471	-0.1779	-0.1109	0.1641	-0.1547	0.1657	0.1547	-0.0243	-0.0003	0.3444	-0.0949	-0.0078	0.3015	0.0623	0.3584	-36.6058	-9.0446	-69.5101
60	-0.0028	-0.0066	0.0019	0.0011	0.0036	-0.001	-0.0298	-0.1621	-0.0897	-0.0921	0.0188	0.1106	0.0399	-0.1846	0	0.3305	0.1616	-0.1461	0.4028	-0.086	0.5406	-38.3323	-2.8712	-75.2724
61	-0.0204	-0.0161	0.0013	0.0811	-0.0322	0.0088	0.1703	0.1069	0.0126	0.1721	-0.1091	0.2064	-0.0313	-0.06	-0.0283	0.1563	-0.0123	0.0412	0.0542	0.0235	0.0466	-15.8302	-46.9271	-5.4394
62	0.0229	0.0476	-0.0099	-0.0186	0.0104	0.007	0.171	0.0881	-0.2341	0.2645	-0.085	0.4051	0.1259	0.0435	0.0005	0.1257	-0.096	0.0085	0.1534	0.0308	0.3038	-25.0173	-51.5255	-23.6817
63	-0.0045	-0.0054	0.0062	0.0037	-0.0015	0.0022	0.0979	0.0197	-0.0215	0.0187	0.0255	0.0615	0.0495	-0.025	0	0.4563	0.059	-0.1648	0.5318	0.0228	0.3273	-31.8594	-43.27	-36.529
64	0.024	-0.0008	-0.0249	0.1002	0.0463	0.1476	-0.3152	-0.0187	0.0522	0.1448	-0.3929	0.6335	0.2457	-0.0841	-0.0985	0.0891	-0.0109	0.1135	0.1427	0.0031	-0.0922	-29.7878	-44.8612	-20.1449
65	0.0302	0.0304	-0.0177	0.0111	0.0136	0.023	-0.0478	-0.035	0.4686	-0.1989	-0.1176	0.2709	-0.2065	0.1189	-0.0002	0.0767	0.0122	0.072	0.1863	-0.0328	0.1304	-28.3188	-35.5448	-8.9131
66	0.0864	0.0483	-0.0637	0.181	0.0005	0.0527	-0.4368	0.0523	0.3643	-0.2216	0.1151	0.2394	-0.3886	-0.3412	-0.0381	-1.7593	-0.2951	0.775	0.0483	0.1065	-0.2422	-21.3061	-39.799	-25.1676
67	0.0106	-0.0096	-0.0024	-0.0063	0.0102	0.0021	0.0143	0.0176	-0.0348	-0.106	0.0913	0.0365	-0.075	0.09	-0.0002	0.2528	-0.0898	0.075	0.3896	-0.0744	0.096	-13.7231	-47.668	-36.2634
68	0.0159	0.1389	-0.0494	-0.0145	-0.0045	0.0641	0.1016	0.2412	-0.3809	-0.3422	0.2462	-0.0208	-0.207	-0.1825	0.0166	0.2784	-0.0855	-0.0118	0.1543	-0.0684	0.1476	-22.0071	-48.24	-37.1611
69	-0.0023	-0.0024	0.0037	0.0023	-0.0007	0.0091	-0.0443	0.0365	0.0426	-0.0795	0.0456	0.0403	-0.1376	-0.1841	0	0.7862	-0.265	-0.0835	1.1586	0.0589	0.539	-19.7181	-39.0019	-44.7715
70	-0.0113	0.0111	-0.0022	0.0077	0.0135	0.0084	0.0146	0.0633	0.059	0.0589	-0.1215	-0.0841	0.1789	0.0265	-0.0002	0.3852	-0.0801	0.1127	0.1765	-0.0169	0.2394	-19.6672	-34.392	-38.8621
71	-0.0145	-0.0357	-0.1645	-0.0313	0.1141	-0.077	0.0146	0.3816	-0.0253	0.0047	-0.0441	-0.0787	0.1537	0.1396	0.0064	-0.0513	-0.0332	0.4866	0.0687	0.021	-1.2936	-10.8166	-39.5207	-32.1237
72	0.1137	0.0427	-0.0236	0.3838	-0.2751	0.2832	0.0291	-0.2584	0.1306	-0.0353	-0.0299	-0.3782	0.0298	-0.0022	-0.0357	0.0837	0.0018	0.0398	-0.0233	0.0296	0.0165	-13.7676	-40.8022	-18.3819
73	0.0028	0.0002	0.0058	0.0039	0.0033	-0.0008	0.0189	-0.1498	-0.1172	0.0131	0.23	-0.0439	-0.0201	-0.0059	0	0.8702	-0.1647	0.1567	0.8837	0.4444	1.162	-24.3663	-25.4675	-8.051
74	0.0008	-0.0043	0.0065	0.0072	-0.0065	0.0151	-0.0219	0.0607	0.0409	0.006	0.058	0.0966	0.1189	0.2203	0	0.3657	-0.0668	0.1354	0.115	-0.009	0.3951	-21.3797	-30.9126	-3.5126
75	0.1255	0.0668	0.1072	0.1516	-0.022	0.0102	0.0687	-0.0087	-0.1448	0.0529	0.0038	-0.0873	-0.0866	0.052	0.0281	0.091	0.0251	-0.0181	0.1363	0.0062	0.0913	-5.3789	-39.2096	-14.0214
76	-0.0332	0.0149	0.013	-0.0371	0.0086	0.0222	0.0769	0.0688	0.0418	-0.163	0.0989	0.2221	0.0233	-0.1292	0.0623	-1.2067	-1.2462	-0.1129	-1.1305	-0.4046	-0.7111	-18.8142	-30.3889	-27.0739
77	0.0004	-0.0061	0.0042	0.0071	-0.0055	0.0056	0.0088	0.1189	0.1946	-0.0104	-0.1313	-0.0501	-0.0857	-0.0819	0.0003	0.2042	-0.0459	-0.1451	0.1873	0.0399	0.4807	-26.0171	-28.747	-33.017
78	0.0067	0.0007	0.0085	-0.0069	0.0079	0.0035	0.0969	-0.0724	-0.0698	-0.0049	-0.0304	0.1119	0.1763	0.0479	0	0.3048	-0.2231	-0.1325	1.0158	-0.1131	0.6518	-34.1725	-29.4118	-34.0983
79	0.0042	-0.0046	0.0008	0.0025	-0.0137	0.0086	-0.0055	0.093	0.1516	-0.0111	-0.0838	0.1136	-0.0959	0.0792	0.0003	0.1637	-0.0128	0.081	0.2666	0.0106	0.4121	-36.646	-33.5103	-18.7572
80	0.0068	0.0079	-0.0017	-0.007	-0.017	0.0045	-0.0094	0.0194	0.0205	0.2414	0.2192	-0.0537	-0.0185	-0.0646	0.0003	0.1104	-0.0983	0.1578	0.5511	-0.2083	0.5756	-38.089	-40.8298	-13.449

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 306:328)
2	X-RAY DIFFRACTION	2	(chain A and resid 329:335)
3	X-RAY DIFFRACTION	3	(chain A and resid 336:350)
4	X-RAY DIFFRACTION	4	(chain A and resid 351:364)
5	X-RAY DIFFRACTION	5	(chain A and resid 365:374)
6	X-RAY DIFFRACTION	6	(chain A and resid 375:396)
7	X-RAY DIFFRACTION	7	(chain A and resid 397:402)
8	X-RAY DIFFRACTION	8	(chain A and resid 403:412)
9	X-RAY DIFFRACTION	9	(chain A and resid 413:421)
10	X-RAY DIFFRACTION	10	(chain A and resid 422:433)
11	X-RAY DIFFRACTION	11	(chain A and resid 434:437)
12	X-RAY DIFFRACTION	12	(chain A and resid 438:457)
13	X-RAY DIFFRACTION	13	(chain A and resid 458:462)
14	X-RAY DIFFRACTION	14	(chain A and resid 463:468)
15	X-RAY DIFFRACTION	15	(chain A and resid 469:473)
16	X-RAY DIFFRACTION	16	(chain A and resid 474:478)
17	X-RAY DIFFRACTION	17	(chain A and resid 479:512)
18	X-RAY DIFFRACTION	18	(chain A and resid 513:521)
19	X-RAY DIFFRACTION	19	(chain A and resid 522:532)
20	X-RAY DIFFRACTION	20	(chain A and resid 533:546)
21	X-RAY DIFFRACTION	21	(chain B and resid 306:312)
22	X-RAY DIFFRACTION	22	(chain B and resid 313:329)
23	X-RAY DIFFRACTION	23	(chain B and resid 330:335)
24	X-RAY DIFFRACTION	24	(chain B and resid 336:350)
25	X-RAY DIFFRACTION	25	(chain B and resid 351:364)
26	X-RAY DIFFRACTION	26	(chain B and resid 365:374)
27	X-RAY DIFFRACTION	27	(chain B and resid 375:396)
28	X-RAY DIFFRACTION	28	(chain B and resid 397:410)
29	X-RAY DIFFRACTION	29	(chain B and resid 411:415)
30	X-RAY DIFFRACTION	30	(chain B and resid 416:421)
31	X-RAY DIFFRACTION	31	(chain B and resid 422:433)
32	X-RAY DIFFRACTION	32	(chain B and resid 434:437)
33	X-RAY DIFFRACTION	33	(chain B and resid 438:459)
34	X-RAY DIFFRACTION	34	(chain B and resid 460:465)
35	X-RAY DIFFRACTION	35	(chain B and resid 466:471)
36	X-RAY DIFFRACTION	36	(chain B and resid 472:478)
37	X-RAY DIFFRACTION	37	(chain B and resid 479:513)
38	X-RAY DIFFRACTION	38	(chain B and resid 514:521)
39	X-RAY DIFFRACTION	39	(chain B and resid 522:533)
40	X-RAY DIFFRACTION	40	(chain B and resid 534:546)
41	X-RAY DIFFRACTION	41	(chain C and resid 305:320)
42	X-RAY DIFFRACTION	42	(chain C and resid 321:329)
43	X-RAY DIFFRACTION	43	(chain C and resid 330:348)
44	X-RAY DIFFRACTION	44	(chain C and resid 349:363)
45	X-RAY DIFFRACTION	45	(chain C and resid 364:396)
46	X-RAY DIFFRACTION	46	(chain C and resid 397:402)
47	X-RAY DIFFRACTION	47	(chain C and resid 403:411)
48	X-RAY DIFFRACTION	48	(chain C and resid 412:420)
49	X-RAY DIFFRACTION	49	(chain C and resid 421:425)
50	X-RAY DIFFRACTION	50	(chain C and resid 426:435)
51	X-RAY DIFFRACTION	51	(chain C and resid 436:458)
52	X-RAY DIFFRACTION	52	(chain C and resid 459:464)
53	X-RAY DIFFRACTION	53	(chain C and resid 465:470)
54	X-RAY DIFFRACTION	54	(chain C and resid 471:475)
55	X-RAY DIFFRACTION	55	(chain C and resid 476:513)
56	X-RAY DIFFRACTION	56	(chain C and resid 514:519)
57	X-RAY DIFFRACTION	57	(chain C and resid 520:527)
58	X-RAY DIFFRACTION	58	(chain C and resid 528:533)
59	X-RAY DIFFRACTION	59	(chain C and resid 534:540)
60	X-RAY DIFFRACTION	60	(chain C and resid 541:546)
61	X-RAY DIFFRACTION	61	(chain D and resid 305:320)
62	X-RAY DIFFRACTION	62	(chain D and resid 321:329)
63	X-RAY DIFFRACTION	63	(chain D and resid 330:348)
64	X-RAY DIFFRACTION	64	(chain D and resid 349:363)
65	X-RAY DIFFRACTION	65	(chain D and resid 364:378)
66	X-RAY DIFFRACTION	66	(chain D and resid 379:396)
67	X-RAY DIFFRACTION	67	(chain D and resid 397:402)
68	X-RAY DIFFRACTION	68	(chain D and resid 403:411)
69	X-RAY DIFFRACTION	69	(chain D and resid 412:420)
70	X-RAY DIFFRACTION	70	(chain D and resid 421:425)
71	X-RAY DIFFRACTION	71	(chain D and resid 426:436)
72	X-RAY DIFFRACTION	72	(chain D and resid 437:458)
73	X-RAY DIFFRACTION	73	(chain D and resid 459:469)
74	X-RAY DIFFRACTION	74	(chain D and resid 470:476)
75	X-RAY DIFFRACTION	75	(chain D and resid 477:513)
76	X-RAY DIFFRACTION	76	(chain D and resid 514:519)
77	X-RAY DIFFRACTION	77	(chain D and resid 520:525)
78	X-RAY DIFFRACTION	78	(chain D and resid 526:533)
79	X-RAY DIFFRACTION	79	(chain D and resid 534:541)
80	X-RAY DIFFRACTION	80	(chain D and resid 542:547)

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