PDB-5u2b: Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) i...

ID or keywords:

Entry

Database: PDB / ID: 5u2b

Title

Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide

Components

Estrogen receptor

Keywords

TRANSCRIPTION / protein ligand complex

Function / homology

Function and homology information

steroid hormone receptor signaling pathway / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / nuclear estrogen receptor activity / Developmental Lineage of Mammary Gland Alveolar Cells / TFIIB-class transcription factor binding / negative regulation of smooth muscle cell apoptotic process / nuclear receptor-mediated steroid hormone signaling pathway / cellular response to estrogen stimulus / Developmental Lineage of Mammary Gland Luminal Epithelial Cells ...steroid hormone receptor signaling pathway / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / nuclear estrogen receptor activity / Developmental Lineage of Mammary Gland Alveolar Cells / TFIIB-class transcription factor binding / negative regulation of smooth muscle cell apoptotic process / nuclear receptor-mediated steroid hormone signaling pathway / cellular response to estrogen stimulus / Developmental Lineage of Mammary Gland Luminal Epithelial Cells / estrogen response element binding / Mitochondrial unfolded protein response (UPRmt) / Nuclear signaling by ERBB4 / RNA polymerase II preinitiation complex assembly / estrogen receptor signaling pathway / positive regulation of nitric-oxide synthase activity / steroid binding / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / protein localization to chromatin / 14-3-3 protein binding / ESR-mediated signaling / negative regulation of miRNA transcription / TBP-class protein binding / stem cell differentiation / nitric-oxide synthase regulator activity / nuclear estrogen receptor binding / transcription corepressor binding / negative regulation of canonical NF-kappaB signal transduction / transcription coregulator binding / cellular response to estradiol stimulus / SUMOylation of intracellular receptors / euchromatin / Nuclear Receptor transcription pathway / response to estrogen / beta-catenin binding / nuclear receptor activity / transcription coactivator binding / positive regulation of nitric oxide biosynthetic process / Constitutive Signaling by Aberrant PI3K in Cancer / sequence-specific double-stranded DNA binding / phospholipase C-activating G protein-coupled receptor signaling pathway / Regulation of RUNX2 expression and activity / Ovarian tumor domain proteases / response to estradiol / PIP3 activates AKT signaling / positive regulation of cytosolic calcium ion concentration / ATPase binding / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / DNA-binding transcription activator activity, RNA polymerase II-specific / Estrogen-dependent gene expression / DNA-binding transcription factor activity, RNA polymerase II-specific / calmodulin binding / Extra-nuclear estrogen signaling / RNA polymerase II cis-regulatory region sequence-specific DNA binding / chromatin remodeling / DNA-binding transcription factor activity / negative regulation of gene expression / chromatin binding / regulation of transcription by RNA polymerase II / regulation of DNA-templated transcription / positive regulation of DNA-templated transcription / protein kinase binding / chromatin / negative regulation of transcription by RNA polymerase II / Golgi apparatus / enzyme binding / signal transduction / positive regulation of transcription by RNA polymerase II / protein-containing complex / nucleoplasm / zinc ion binding / membrane / identical protein binding / nucleus / plasma membrane / cytosol / cytoplasm
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.22 Å

Authors

Nwachukwu, J.C. / Nowak, J. / Carlson, K.E. / Katzenellenbogen, J.A. / Nettles, K.W.

Citation

Journal: Mol. Cell / Year: 2017
Title: Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells.
Authors: Stender, J.D. / Nwachukwu, J.C. / Kastrati, I. / Kim, Y. / Strid, T. / Yakir, M. / Srinivasan, S. / Nowak, J. / Izard, T. / Rangarajan, E.S. / Carlson, K.E. / Katzenellenbogen, J.A. / Yao, X. ...

History

Deposition	Nov 30, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 26, 2017	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software
Revision 1.2	Mar 6, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5u2b.cif.gz	570.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5u2b.ent.gz	474.7 KB	Display	PDB format
PDBx/mmJSON format	5u2b.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/u2/5u2b ftp://data.pdbj.org/pub/pdb/validation_reports/u2/5u2b	HTTPS FTP

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Related structure data

Related structure data	5u2dC C: citing same article (ref.)
Similar structure data	5u2d-d 5e14-d 5dz1-d 5kce-d 5dz0-d 5tn6-d 5tld-d 5dke-d 5dx3-d 5tmw-d Search similar-shape structures by Omokage search (details) 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

Related structure data

5u2dC

C: citing same article (ref.)

Similar structure data

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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

E: Estrogen receptor

F: Estrogen receptor

hetero molecules

178 kDa, 6 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
59.3 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
59.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Estrogen receptor

F: Estrogen receptor

hetero molecules

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

Unit cell

Length a, b, c (Å)	60.584, 64.440, 135.406
Angle α, β, γ (deg.)	83.11, 75.20, 61.99
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: 29299.535 Da / Num. of mol.: 6 / Fragment: ligand-binding domain, UNP residues 125-381 / Mutation: Y537S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P03372
#2: Chemical	ChemComp-6WV / (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol Mass: 347.493 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂₄H₂₉NO
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 700 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.57 Å³/Da / Density % sol: 52.08 % / Mosaicity: 0.422 °
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 8.3 / Details: 15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 18, 2010
Radiation	Monochromator: Double crystal cryo-cooled Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033 Å / Relative weight: 1
Reflection twin	Operator: -h,-h+k,-l / Fraction: 0.5
Reflection	Resolution: 2.22→34.625 Å / Num. obs: 84041 / % possible obs: 98 % / Redundancy: 2 % / R_merge(I) obs: 0.044 / Net I/σ(I): 10.7
Reflection shell	Resolution: 2.22→2.26 Å / Redundancy: 2 % / R_merge(I) obs: 0.396 / % possible all: 96.9

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
HKL-2000		data scaling
PDB_EXTRACT	3.2	data extraction
HKL-2000		data reduction
PHENIX		phasing
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.22→34.63 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 29.01

	R_factor	Num. reflection	% reflection
R_free	0.229	2047	2.44 %
R_work	0.201	-	-
obs	0.217	84041	97.8 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 51.95 Å²

Refinement step

Cycle: LAST / Resolution: 2.22→34.63 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10767	0	133	700	11600

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	11131
X-RAY DIFFRACTION	f_angle_d	0.518	15075
X-RAY DIFFRACTION	f_dihedral_angle_d	17.813	4044
X-RAY DIFFRACTION	f_chiral_restr	0.033	1802
X-RAY DIFFRACTION	f_plane_restr	0.003	1862

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 (%)
2.2234-2.279	0.4142	140	0.3737	5546	X-RAY DIFFRACTION	91
2.279-2.3406	0.42	141	0.3402	5843	X-RAY DIFFRACTION	95
2.3406-2.4094	0.3325	142	0.3285	5821	X-RAY DIFFRACTION	95
2.4094-2.4872	0.351	142	0.3096	5838	X-RAY DIFFRACTION	95
2.4872-2.576	0.3732	140	0.2848	5863	X-RAY DIFFRACTION	96
2.576-2.6791	0.3022	138	0.2683	5907	X-RAY DIFFRACTION	96
2.6791-2.8009	0.2899	150	0.2564	5857	X-RAY DIFFRACTION	96
2.8009-2.9484	0.2981	141	0.2369	5845	X-RAY DIFFRACTION	96
2.9484-3.1329	0.2747	136	0.2233	5899	X-RAY DIFFRACTION	96
3.1329-3.3745	0.2027	143	0.2099	5937	X-RAY DIFFRACTION	96
3.3745-3.7134	0.1933	147	0.1883	5865	X-RAY DIFFRACTION	96
3.7134-4.2492	0.2257	149	0.167	5940	X-RAY DIFFRACTION	96
4.2492-5.3477	0.171	146	0.1609	5960	X-RAY DIFFRACTION	97
5.3477-28.4482	0.2484	145	0.1901	5899	X-RAY DIFFRACTION	96

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	7.2141	-0.8536	4.7667	5.2262	-2.336	8.6113	0.6983	0.6171	-0.3947	-0.3012	-0.0022	-0.0186	1.0614	0.2169	-0.5834	0.316	0.0227	-0.0811	0.4161	-0.0655	0.3027	-4.6272	0.0407	-5.7716
2	5.6141	-1.3493	4.4651	0.3373	-1.0274	3.9213	0.6679	-0.1664	-0.8423	0.4151	0.3022	-0.6301	1.1069	0.4022	-0.98	0.7274	0.2717	-0.3207	0.5394	-0.159	0.6433	18.6636	-5.1279	15.4854
3	6.7626	-1.2649	4.0229	0.7041	-1.2427	2.9063	0.1319	0.1709	0.0713	0.3051	0.1531	-0.4665	0.6731	0.7405	-0.3256	0.4564	0.2424	-0.131	0.5886	-0.1237	0.3905	17.2236	2.2311	9.1641
4	1.9096	0.6051	0.1869	1.2804	0.3383	4.5162	0.1149	0.3323	0.0555	0.1321	0.2642	-0.1166	0.1682	0.0171	-0.3541	0.1817	0.0974	-0.0135	0.3892	-0.0516	0.2578	7.6896	8.0004	3.1288
5	3.9748	-1.2697	1.9078	1.0484	-0.2938	3.2222	0.2091	-0.4786	-0.8367	0.3982	0.17	-0.0211	0.9721	0.0316	-0.4282	0.8369	0.1143	-0.2466	0.5117	0.0904	0.4764	10.4547	-3.0678	22.4433
6	3.3402	1.0426	1.8875	3.8493	0.3721	7.1205	0.292	-0.7041	-0.3409	0.7703	0.1539	-0.3822	0.531	-0.1668	-0.4174	0.5447	0.1162	-0.1189	0.4845	0.014	0.2771	9.3538	6.7504	25.4388
7	4.8342	0.4746	0.1814	4.2825	-2.0634	7.6065	0.0934	-0.0027	-0.0079	-0.0016	0.0225	0.2524	0.3694	-0.4486	-0.1243	0.173	0.0401	-0.0187	0.326	-0.0449	0.1877	-4.4118	8.3078	2.6231
8	5.5387	1.4729	-0.4869	3.587	0.1519	2.8385	0.0702	-0.3879	0.0978	0.4712	0.1155	-0.1999	0.1575	-0.3361	-0.1837	0.2913	0.044	-0.0025	0.4223	0.0085	0.1447	0.884	12.0795	15.2982
9	4.8688	-2.9894	-1.3544	6.9427	-1.0926	4.339	0.1892	-0.011	0.5037	0.4261	0.1446	-1.1535	-0.0976	1.1291	-0.3199	0.2525	0.0646	-0.0259	0.8004	-0.1244	0.4361	21.0507	14.3696	7.2406
10	2.0356	0.4291	0.1087	4.9559	-1.4638	2.2634	-0.3216	-0.3351	0.18	0.6231	0.1161	-0.1074	-0.3789	-0.8299	0.1659	0.4401	0.1961	-0.0379	0.8851	-0.2435	0.4958	-13.8872	32.4863	19.1625
11	1.302	-1.0431	0.2762	3.2248	-0.3844	0.6297	-0.4577	-0.3569	0.6667	0.5193	0.0238	-0.4576	-0.7508	-0.6311	0.2953	0.7822	0.2708	-0.2938	0.6961	-0.3119	0.4089	-3.192	37.2982	21.3441
12	1.9404	1.5276	-1.9373	1.9275	0.1928	7.3684	-0.0964	-0.567	0.3999	0.2193	0.2493	0.2894	-0.1598	-0.5427	-0.0571	0.3804	0.214	-0.0752	0.6114	-0.1273	0.2729	-5.0519	28.4993	18.5713
13	9.792	-4.1323	2.6541	6.3181	1.0979	5.1366	-0.5567	0.9866	1.8385	-0.429	-0.3095	-1.7919	-1.3031	0.7268	0.8645	0.6523	-0.0746	-0.134	0.6547	0.3317	1.1288	4.9441	39.7303	4.6197
14	9.5418	6.1373	4.2693	6.7384	3.0806	4.5876	-0.0361	0.74	0.3403	-0.317	-0.1157	-0.2179	-0.0923	-0.1322	0.1475	0.2906	0.1144	0.0671	0.4473	0.0537	0.2849	-1.1675	27.651	2.8027
15	0.5971	0.2535	-0.1744	1.0937	0.7549	1.6127	-0.1677	-0.3811	0.0093	0.6191	-0.066	0.0629	0.005	-0.6235	0.1221	0.2537	0.0838	0.1253	1.0228	-0.0638	0.1994	-14.3427	18.5216	16.0944
16	1.7412	-0.6577	0.0347	2.6137	0.6514	2.8401	-0.1036	-0.2431	0.3585	0.4469	0.2737	-0.5638	-0.2552	-0.0389	-0.1663	0.3328	0.1347	-0.0534	0.4655	-0.0891	0.2651	2.4829	25.4927	15.1947
17	5.7755	1.0389	4.0231	2.1522	1.0614	6.1693	0.5236	-0.2212	-0.4718	-0.3582	-0.0569	0.2774	1.1504	-0.4346	-0.4653	0.4902	-0.0826	-0.146	0.3866	0.1011	0.3805	18.3471	-0.5548	-19.9269
18	3.2508	0.1106	1.0173	2.575	-0.1519	4.9183	0.1979	0.3684	-0.3204	-0.7071	0.234	0.2036	0.5227	-0.1451	-0.418	0.3752	-0.0198	-0.1037	0.4016	0.0016	0.2902	20.4484	5.4123	-28.4014
19	4.8434	0.6789	0.6567	1.7081	-1.272	1.9055	0.1708	0.0012	-0.2588	-0.1795	0.085	-0.0313	0.3032	0.448	-0.2576	0.2437	0.1468	-0.0315	0.4417	-0.0213	0.2144	34.0831	7.4031	-16.8162
20	8.9699	-1.2563	-0.2864	3.0529	-0.1099	3.7365	-0.0151	0.0486	-0.0551	-0.2861	0.1825	0.3895	0.0713	-0.1802	-0.2018	0.3038	0.0252	-0.0409	0.3737	0.0113	0.1775	21.4841	12.7174	-26.0704
21	2.2793	-0.0716	-0.5297	1.7684	0.5411	1.5163	0.1061	0.6325	0.013	-0.8214	0.354	-0.3991	0.0733	0.4702	-0.2509	0.5393	-0.2015	0.229	1.4165	0.0628	0.384	51.2815	22.5496	-36.4713
22	2.147	0.7458	0.3383	3.4663	0.8091	4.8489	-0.5765	0.8186	0.7747	-0.4607	0.1002	0.2898	-0.8144	0.4863	0.3555	0.4582	-0.1599	-0.1514	0.5839	0.1879	0.3424	33.6535	33.5053	-31.6272
23	8.057	4.2143	-3.0652	7.3737	3.3448	2.0011	-0.6353	-0.0768	1.0984	-0.1456	-0.1839	1.7888	-1.5915	-1.778	0.7757	0.6343	0.2968	-0.0975	0.762	-0.1368	0.7418	19.1164	37.9176	-17.7678
24	7.2337	-2.1589	1.5372	7.7055	-0.6294	7.2118	-0.3036	-0.2289	0.2534	0.5556	0.0965	0.1736	-0.4301	0.2543	0.2283	0.3293	-0.0094	-0.0112	0.3908	-0.0622	0.1591	30.4815	27.7473	-16.331
25	1.8098	0.1008	-0.1352	2.8677	0.0425	1.2555	-0.2128	0.7703	0.0464	-0.5671	-0.0257	0.3838	-0.2122	0.739	0.1069	0.2643	0.0302	0.0908	0.8178	0.024	-0.0084	38.0821	19.3064	-27.5734
26	3.0596	-0.1927	-1.0553	4.3614	1.3502	1.9482	-0.2622	1.2382	1.2755	-0.4082	0.1513	-0.032	-0.4454	-0.363	0.1495	0.5668	-0.0429	-0.2031	1.0045	0.3241	0.6365	19.9225	32.5688	-38.6446
27	1.8713	1.4573	3.0082	5.4628	1.9994	4.8108	-0.2955	-0.2827	0.3513	1.5609	0.2325	-0.8294	0.0715	-0.1645	0.0957	0.5328	-0.3116	0.1044	0.8104	-0.0876	0.5259	21.6865	36.714	71.1622
28	3.2764	-0.2968	-0.0084	3.0706	-0.5253	2.8398	0.1036	0.3336	-0.2299	0.0127	-0.0873	-0.3467	-0.1416	0.0295	-0.0186	0.2835	0.0137	-0.0244	0.6856	0.01	0.313	16.4946	27.3873	63.5726
29	1.8302	0.5357	-0.1571	4.1002	0.2189	3.4619	-0.0864	-0.5131	0.4262	0.6425	0.0586	0.1618	-0.2497	-0.4005	0.0731	0.5838	0.0911	-0.0566	0.7275	-0.1131	0.3307	9.3876	44.1975	66.7043
30	1.0616	0.5082	0.2812	3.1825	0.6823	0.5782	0.1255	0.0275	-0.0926	0.3856	-0.1149	-0.1035	-0.1657	-0.2178	-0.0119	0.507	0.069	-0.0202	0.801	-0.0161	0.2454	7.5969	30.4771	61.4964
31	2.0026	-3.4454	4.4861	6.7161	1.3342	2.0041	-0.2017	0.8216	0.8295	-0.1091	0.5516	-0.6933	-1.3086	-0.189	-0.4104	0.6468	0.0525	0.0089	0.576	0.1858	0.5745	2.8644	49.5599	36.4479
32	4.6391	4.9665	-3.8093	6.1905	-4.5342	3.3643	-0.2569	0.4544	0.5811	0.0907	0.5868	0.3704	-0.858	-1.1006	-0.3027	0.7397	0.1801	-0.0625	0.7297	-0.0359	0.4193	-8.953	50.4086	43.7275
33	0.3442	-0.1981	0.004	0.1102	-0.0084	-0.0076	0.0061	0.268	-0.1662	-0.0289	0.086	-0.3624	-0.0749	-0.4573	-0.046	0.464	0.1985	0.0797	1.4855	-0.0981	0.8781	-20.9676	34.3387	48.0603
34	3.9508	4.2284	-1.9141	6.7894	-1.9064	2.7275	-0.2342	1.0391	0.2307	0.195	0.6733	0.4819	-0.1437	-1.1	-0.4456	0.3614	0.1202	-0.0329	1.0372	-0.0211	0.3751	-14.9589	29.948	45.4784
35	0.9309	0.3416	-1.2403	2.0775	0.5828	2.3036	0.0364	-0.5374	0.1615	0.0963	-0.027	0.3408	-0.3265	-0.5544	-0.0427	0.4267	0.2087	0.0104	1.0735	-0.0263	0.3439	-10.3263	34.0434	50.9801
36	2.1244	1.7909	-0.8556	5.9988	-3.4346	2.0013	0.189	-0.738	-0.0227	0.359	-0.3244	0.3555	0.0286	-0.3046	0.1626	0.7261	-0.0067	0.0339	1.3481	0.008	0.3612	-12.8742	30.1262	65.8627
37	5.0855	1.4133	0.068	3.7742	0.148	5.079	-0.3479	-0.1999	0.0413	0.1127	0.2907	0.329	-0.8902	-0.0311	0.0757	0.6241	0.2064	-0.08	0.7267	-0.0309	0.2723	-3.3583	42.035	50.9176
38	1.2639	0.6988	0.2968	3.0527	1.2316	4.8383	-0.0414	-0.187	0.1843	0.0587	-0.0577	0.1539	-0.8686	-0.251	0.1069	0.4039	0.1518	-0.0458	0.6406	-0.0194	0.2803	-0.0913	41.3429	54.9386
39	2.7742	-1.2366	2.6866	6.7326	-1.8861	5.5444	0.4206	0.0805	-0.3061	-0.447	-0.3907	0.409	0.9767	-0.7965	-0.0463	0.49	-0.1276	-0.0372	0.8647	-0.0131	0.3169	-7.2181	19.0849	46.3353

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 299 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 411 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 412 THROUGH 437 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 438 THROUGH 496 )
8	X-RAY DIFFRACTION	8	CHAIN 'A' AND (RESID 497 THROUGH 528 )
9	X-RAY DIFFRACTION	9	CHAIN 'A' AND (RESID 529 THROUGH 548 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 304 THROUGH 341 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 342 THROUGH 363 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 364 THROUGH 404 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 405 THROUGH 421 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 422 THROUGH 438 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 439 THROUGH 496 )
16	X-RAY DIFFRACTION	16	CHAIN 'B' AND (RESID 497 THROUGH 548 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 300 THROUGH 363 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 364 THROUGH 437 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 438 THROUGH 496 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 497 THROUGH 549 )
21	X-RAY DIFFRACTION	21	CHAIN 'D' AND (RESID 304 THROUGH 321 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 322 THROUGH 411 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 412 THROUGH 421 )
24	X-RAY DIFFRACTION	24	CHAIN 'D' AND (RESID 422 THROUGH 438 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 439 THROUGH 528 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 529 THROUGH 550 )
27	X-RAY DIFFRACTION	27	CHAIN 'E' AND (RESID 306 THROUGH 338 )
28	X-RAY DIFFRACTION	28	CHAIN 'E' AND (RESID 339 THROUGH 438 )
29	X-RAY DIFFRACTION	29	CHAIN 'E' AND (RESID 439 THROUGH 496 )
30	X-RAY DIFFRACTION	30	CHAIN 'E' AND (RESID 497 THROUGH 548 )
31	X-RAY DIFFRACTION	31	CHAIN 'F' AND (RESID 302 THROUGH 311 )
32	X-RAY DIFFRACTION	32	CHAIN 'F' AND (RESID 312 THROUGH 322 )
33	X-RAY DIFFRACTION	33	CHAIN 'F' AND (RESID 323 THROUGH 341 )
34	X-RAY DIFFRACTION	34	CHAIN 'F' AND (RESID 342 THROUGH 363 )
35	X-RAY DIFFRACTION	35	CHAIN 'F' AND (RESID 364 THROUGH 411 )
36	X-RAY DIFFRACTION	36	CHAIN 'F' AND (RESID 412 THROUGH 437 )
37	X-RAY DIFFRACTION	37	CHAIN 'F' AND (RESID 438 THROUGH 468 )
38	X-RAY DIFFRACTION	38	CHAIN 'F' AND (RESID 469 THROUGH 529 )
39	X-RAY DIFFRACTION	39	CHAIN 'F' AND (RESID 530 THROUGH 548 )

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