PDB-6vjd: Estrogen Receptor Alpha Ligand Binding Domain in Complex with Las...

ID or keywords:

Entry

Database: PDB / ID: 6vjd

Title

Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene

Components

Estrogen receptor

Keywords

TRANSCRIPTION / Estrogen Receptor / Lasofoxifene / Hormone / SERM / Antiestrogen

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: 1.8 Å

Authors

Fanning, S.W. / Greene, G.L.

Citation

Journal: To Be Published
Title: Estrogen Receptor Alpha
Authors: Fanning, S.W.

History

Deposition	Jan 15, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 26, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6vjd.cif.gz	458.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6vjd.ent.gz	335.3 KB	Display	PDB format
PDBx/mmJSON format	6vjd.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6vjd_validation.pdf.gz	495.5 KB	Display	wwPDB validaton report
Full document	6vjd_full_validation.pdf.gz	504 KB	Display
Data in XML	6vjd_validation.xml.gz	2.5 KB	Display
Data in CIF	6vjd_validation.cif.gz	16.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vj/6vjd ftp://data.pdbj.org/pub/pdb/validation_reports/vj/6vjd	HTTPS FTP

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Related structure data

Related structure data	6v87C 7sfoC 5w9cS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6vpf-1 2qxs-d 6sbo-d 6vig-1 5fqp-1 6c42-d 5w9c-1 6vmu-1 5w9d-d 6vig-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 (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

115 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
Evidence: homology
57.6 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
57.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	58.362, 58.362, 275.621
Angle α, β, γ (deg.)	90.0, 90.0, 120.0
Int Tables number	145
Space group name H-M	P3₂
Space group name Hall	P3₂
Symmetry operation	#1: x,y,z #2: -y,x-y,z+2/3 #3: -x+y,-x,z+1/3

#1: Protein	Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1 Mass: 28373.242 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-C3D / (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TETRAHYDRONAPHTHALEN-2-OL / Lasofoxifene Mass: 413.551 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₈H₃₁NO₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 763 / 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: 2.39 Å³/Da / Density % sol: 48.49 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: PEG 3350, Tris pH 7.5, MgCl2

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-BM / Wavelength: 0.987 Å
Detector	Type: MAR CCD 165 mm / Detector: CCD / Date: Apr 19, 2019
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.987 Å / Relative weight: 1
Reflection	Resolution: 1.8→50 Å / Num. obs: 89624 / % possible obs: 91.8 % / Redundancy: 4.3 % / B_iso Wilson estimate: 20.1647355621 Å² / CC_1/2: 0.598 / R_pim(I) all: 0.071 / Net I/σ(I): 15
Reflection shell	Resolution: 1.8→1.83 Å / Num. unique obs: 4302 / CC_1/2: 0.51

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692+SVN	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5W9C

5w9c

Resolution: 1.8→29.181 Å / SU ML: 0.209642868726 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.8

	R_factor	Num. reflection	% reflection
R_free	0.2259	4314	5 %
R_work	0.1951	-	-
obs	0.1967	86094	88.3 %

Solvent computation

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

Displacement parameters

B_iso mean: 25.27 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→29.181 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7435	0	124	763	8322

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00670613398316	7921
X-RAY DIFFRACTION	f_angle_d	0.965678191992	10759
X-RAY DIFFRACTION	f_chiral_restr	0.0406940160384	1261
X-RAY DIFFRACTION	f_plane_restr	0.00396170996565	1332
X-RAY DIFFRACTION	f_dihedral_angle_d	14.2477578108	2943

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 (%)
1.8-1.8196	0.286896425868	83	0.284198528961	1640	X-RAY DIFFRACTION	51.9288728149
1.8196-1.841	0.297103148941	86	0.284881766751	1921	X-RAY DIFFRACTION	62.9153605016
1.841-1.8635	0.258022945071	115	0.25	2214	X-RAY DIFFRACTION	72.2842954687
1.8635-1.8871	0.290295706273	136	0.259625423143	2397	X-RAY DIFFRACTION	75.8383233533
1.8871-1.9119	0.309518441411	125	0.254306881443	2557	X-RAY DIFFRACTION	83.6556456644
1.9119-1.9381	0.282046556759	137	0.246565311609	2612	X-RAY DIFFRACTION	83.9389312977
1.9381-1.9657	0.285524141222	153	0.256821124321	2678	X-RAY DIFFRACTION	88.4411121525
1.9657-1.9951	0.302868544934	153	0.240886113786	2734	X-RAY DIFFRACTION	88.7215734481
1.9951-2.0262	0.29750935768	140	0.239510180892	2820	X-RAY DIFFRACTION	90.0791235545
2.0262-2.0595	0.286426986283	136	0.233410141411	2809	X-RAY DIFFRACTION	91.0918651407
2.0595-2.095	0.284028028864	141	0.222665514957	2748	X-RAY DIFFRACTION	89.2768850433
2.095-2.133	0.26048402366	168	0.211914960504	2815	X-RAY DIFFRACTION	92.6109903757
2.133-2.1741	0.214428618838	137	0.199349163657	2800	X-RAY DIFFRACTION	89.0809827116
2.1741-2.2184	0.258114063248	155	0.205495878363	2849	X-RAY DIFFRACTION	93.320907114
2.2184-2.2666	0.243952896398	151	0.195126080959	2779	X-RAY DIFFRACTION	89.6572827417
2.2666-2.3193	0.222535598893	152	0.195112859109	2804	X-RAY DIFFRACTION	91.801242236
2.3193-2.3773	0.229772801382	144	0.191135543037	2853	X-RAY DIFFRACTION	92.4144310823
2.3773-2.4416	0.257706401817	155	0.197143113566	2802	X-RAY DIFFRACTION	90.345249007
2.4416-2.5134	0.228198735545	170	0.18492860636	2844	X-RAY DIFFRACTION	93.1684698609
2.5134-2.5945	0.260303019164	143	0.18858449237	2816	X-RAY DIFFRACTION	91.2708204812
2.5945-2.6871	0.214503867387	137	0.192074878767	2818	X-RAY DIFFRACTION	91.4577530176
2.6871-2.7946	0.206872670094	166	0.195168635239	2865	X-RAY DIFFRACTION	91.3502109705
2.7946-2.9217	0.225553644496	150	0.186858905974	2837	X-RAY DIFFRACTION	92.1060746223
2.9217-3.0756	0.209976783001	146	0.188342439933	2856	X-RAY DIFFRACTION	92.1707092416
3.0756-3.268	0.24307184166	159	0.191313741057	2837	X-RAY DIFFRACTION	93.2461873638
3.268-3.52	0.223822482056	138	0.174070282477	2919	X-RAY DIFFRACTION	94.6732734593
3.52-3.8735	0.167319003426	150	0.161204159369	3063	X-RAY DIFFRACTION	97.9274611399
3.8735-4.4323	0.175683143206	183	0.159190010014	3019	X-RAY DIFFRACTION	99.6266334785
4.4323-5.5778	0.208873754788	155	0.183290062746	3078	X-RAY DIFFRACTION	99.8455836936
5.5778-29.181	0.210600307943	150	0.208270181114	2996	X-RAY DIFFRACTION	96.2668298654

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	5.77268782114	3.18626186152	1.0447490036	6.71092666539	0.926515440181	2.90379886215	-0.526808295164	0.74197971125	-0.898577165689	-0.576416142989	0.571936340219	-0.620704068301	0.65901941498	0.545294332438	-0.0368889541655	0.426601592074	0.107823473425	0.0782796014759	0.23707835831	-0.0903875077172	0.468299917753	17.8158946015	-16.2615451446	-26.2424895146
2	3.27362667847	1.9765771892	1.28413789878	2.42904154198	0.245355437039	3.79129127022	-0.00154061682388	0.154329544225	-0.115203168721	0.120936277582	0.0387335290113	-0.388516438858	-0.0297402349487	0.635750736798	-0.0911630137886	0.0656348951896	0.00799865692248	-0.00324772293991	0.217222266706	0.0206750514323	0.169948935984	22.1660777968	5.11855297994	-20.036990515
3	2.26338195738	1.12725079965	-0.116593056645	1.87814489153	0.517304785688	8.4918655888	-0.158363658354	0.23163692214	0.0300572531853	-0.161481849858	0.065623569908	0.0460301226211	-0.271012394242	0.0335916875882	0.0644370497653	0.0463169610394	-0.0156282723751	-0.00515567335132	0.0919157788872	-0.00131046466743	0.149081606756	12.4832438379	2.83750642661	-23.8333612057
4	7.23490817316	2.04283845343	-0.346542124638	3.55950589551	0.126402228024	6.23832931721	0.153940534231	-0.909192222497	0.369147305974	0.766729997178	-0.251280932483	0.142198248404	-0.14159931753	0.089016552896	0.0654263552717	0.152562371053	-0.0617849243983	-0.0400064963441	0.399150434122	0.00520239974641	0.142781769474	16.9139490592	7.27996939352	-3.5960426525
5	4.05169082323	2.5724425802	0.215139636104	8.47153694204	1.72112963035	6.08321174056	0.193217407575	-0.353907267885	-0.0281236455838	0.617145022698	-0.420590616683	-0.0761162644028	0.250392348456	-0.165046432236	0.222421581559	0.128772492024	-0.0116658012042	-0.0174071432519	0.221037945292	0.00977694283973	0.114656007613	8.25332210099	0.447805679913	-5.61346502701
6	3.93776685428	0.275258871865	0.940864178462	4.71415561211	-0.322009641123	2.5801229401	0.190547142166	0.350650191232	-0.161621480711	-0.300642169497	-0.0970754711371	0.131930765777	0.0714672018869	0.0845715076281	-0.0462480024431	0.118446671253	0.0176967557697	0.0282616582386	0.144643524327	-0.045856573137	0.162661693294	8.21194593414	-4.92682172626	-23.85135861
7	1.95342131268	0.350431472749	1.28833656053	4.94668034408	-4.19977717887	9.12819523821	-0.102085081645	0.324405566573	-0.355806345787	-0.270274683476	0.0631797517696	-0.20500760614	0.544801364165	0.203982573598	0.0425229544164	0.20358820166	0.0444298741496	0.0402586049028	0.144252356602	-0.0723213130342	0.203631459412	6.73007221617	-13.2577590438	-27.8117533812
8	4.09889346116	2.99750423517	-0.45559686671	2.29103589968	-0.571290655634	2.27771179522	0.0367524408883	-0.106813283773	0.340940909029	0.00271617077445	-0.067025976215	0.391202923417	0.0206270975504	0.0185772136228	0.0262626253645	0.0690616516305	0.0235081295271	-0.00949519024432	0.147810249821	-0.00985741414185	0.100324512117	3.69403547954	-0.979545369933	-15.2383730893
9	4.94766728487	-1.68833307657	-0.357176956066	3.77594999273	3.13937720187	5.02264985329	0.133261569194	0.530803364028	0.49404323244	-0.714612242407	0.197155891462	-0.339288150708	-1.21206755598	0.90682257526	-0.329132981612	0.627334198896	-0.25637774682	0.0278508114119	0.560833212989	0.0415198987169	0.269369667465	17.6116463113	11.482826876	-31.7426044549
10	6.46932845239	-4.16974261156	2.16301706159	8.73467875302	-1.91586467615	4.51002427526	-0.442522126356	-0.591266724217	-1.2173843854	0.47331628603	0.696301463644	0.78806892212	0.781420446482	-0.809446772728	-0.27011941721	0.451987845185	-0.145233360639	0.107389930384	0.27283045946	0.0792003491266	0.438416482027	-17.903329459	-16.18649241	-10.8992405642
11	3.9584533337	-2.19220114505	1.62089867782	3.32359990784	-1.0199688206	4.0074332427	0.0338972441642	-0.153246419944	-0.0486961505622	-0.177093016635	0.0352994958524	0.360846036874	-0.0356238531772	-0.579029809877	-0.120454810708	0.0865403074069	-0.00741901408212	-0.00037309794688	0.198947935108	-0.0381374081673	0.155038853479	-22.3030431287	5.91645253135	-17.6919156096
12	3.42994233307	-1.31854681077	1.52914608101	2.11525683078	-1.35988494707	7.14030183854	-0.0695989436287	0.38493780813	0.151247047142	-0.120951010336	-0.141509261444	-0.0288369338215	-0.389305691749	0.0888130139273	0.198233550398	0.0621912175417	0.00120227562269	-0.0058643018831	0.118606138809	-0.00619744571487	0.17714769319	-14.4943105972	5.10748006449	-22.5562862697
13	3.23731625648	-0.510330378275	0.829800649759	3.36188731814	-1.86040421503	5.07628590233	0.0230453797268	0.140053111401	-0.113913201691	-0.112391299178	-0.0498453719216	-0.0406909541208	0.0869714072176	0.309462773091	0.0290316949956	0.0452322991777	0.0142889454241	0.00879882145319	0.111862733552	-0.022132236027	0.14726033303	-8.16777361286	-2.44506399112	-20.8590868967
14	2.23187654994	0.04597763448	0.69517967195	6.91048298628	5.48632580094	2.4610174224	-0.145972057239	-0.288951941383	-0.436018673356	0.144326146216	0.130819846221	0.202969048816	0.487837191621	-0.143246308443	-0.0688255922917	0.260663384629	-0.0537702452488	0.0376870866834	0.108012301778	0.0749592671738	0.242492181479	-6.76214066888	-13.4771671187	-9.37138006718
15	3.65791312988	-2.89486229469	-0.466147766093	8.83659048658	1.45525167071	2.08590210819	-0.089405142157	0.0148288853839	0.30057405819	-0.0170891479883	0.186356996062	-0.243556118874	0.000532478361539	0.128739259575	-0.115591372089	0.0641290904258	-0.0279114742092	-0.0102162408665	0.154195469819	-0.000445592235871	0.0998877625785	-3.72005067402	-1.00581989465	-21.5424111902
16	3.75473454411	1.79837526561	-3.75852392653	2.66665862482	-2.91709575059	6.77105106297	0.280831207049	-0.405919123647	0.488484115281	1.58919057156	0.406684615698	0.164431491905	-2.00372238425	-0.672505859545	-0.734599070612	0.775673780701	0.299349567042	0.103856049196	0.518929589472	-0.00316204557415	0.214203874216	-16.0867539678	12.9366512034	-6.363403172
17	6.88381902185	-5.53688991651	-3.08430079191	6.51729650882	2.6799771996	4.64778295356	-0.0324827799306	0.0987891604079	0.171927627728	-0.0640439538431	0.00721559860167	-0.439275924609	-0.26369197405	0.244864235949	-0.167322887475	0.150835373744	-0.0897430979599	-0.0364073034799	0.195980662786	0.026306748529	0.29015650226	13.7678236035	-15.0318560136	-63.9405351642
18	1.55622594082	-1.4049758901	-0.226996083453	5.87737214249	3.06697164145	4.74277401381	-0.0179773194363	-0.00762777295254	0.29592589616	-0.440126662654	0.119686357845	-0.278698080293	-0.370824197459	0.380295018278	-0.0773288565811	0.150701582664	-0.0676712431992	4.78885375328E-6	0.102761858567	0.0243402404291	0.129115645905	6.50439982226	-14.9591855607	-69.8891010976
19	1.28969795231	-0.0225156770477	-0.472751634832	3.81561179811	1.3763517327	7.47748198715	-0.0373797463438	-0.162540816183	0.0266877124858	0.360185418903	-0.150201862947	0.0752339810978	-0.0291574267105	-0.313360910336	0.126550662825	0.10342592579	-0.0364585327373	-0.00515859587874	0.0685478181929	-0.00314914737681	0.167051651892	2.90765716377	-18.5216459213	-59.8363646586
20	2.40731139243	-7.61056901469	-2.09191422561	7.6936275379	1.53936684589	2.46140437982	-0.439464571012	-0.302356947131	-0.00108910583418	0.567184090602	0.27024285742	0.0942974240755	0.140535293928	-0.180163530076	0.161248621308	0.240224531191	-0.0631315121552	-0.0194461139754	0.185487483145	0.00208618374175	0.196998065617	2.01396628637	-25.2416958213	-51.6195445186
21	5.20748810188	-0.432902411177	2.82981543302	3.77045710827	0.957290541996	9.03045925874	-0.0533827018433	0.350625344682	-0.110565749726	-0.175769443835	0.114212612331	-0.078899952373	0.0755283389211	0.168318012084	-0.0426620723822	0.0851671495167	-0.00354792811132	0.0436245553107	0.0844955986746	0.00320909812298	0.166388682878	8.69846711908	-29.157837848	-68.9593892613
22	4.95308235475	-2.33206887831	5.41108797703	3.06596938447	-1.85222159896	9.26064497486	0.0117110477949	0.25447902624	0.0715521064257	-0.376776179346	-0.055915894667	-0.436778958981	0.228828179597	0.643124436796	0.0373100350904	0.0882947730022	0.00337626478296	0.0821556882299	0.228767061814	-0.00826733707161	0.242781036285	14.8506767574	-34.4991785597	-73.7419309954
23	6.74695761925	-3.85983811949	1.65926028471	5.17238730202	-1.07455385314	2.41104918494	0.180794509828	-0.0607380083671	-0.117446221121	-0.0303981034465	-0.128247948714	0.321029653883	0.0371152775158	0.0663112614011	-0.0734577044606	0.151294597062	-0.0617331384008	0.000555856222225	0.111593040029	-0.00308996791073	0.148943335625	2.66170450035	-30.9627839126	-61.1750023496
24	4.85690981205	0.817460561664	-1.51677722524	3.23074081549	-0.679479946322	5.48152228187	0.322070986835	0.703366069848	0.352032143321	-0.610856827779	0.115891779476	0.279360555611	-1.58887799973	-0.392711551049	-0.47373165402	0.885981581542	0.118741739888	0.0232670747319	0.353621636877	0.0306040236446	0.227521839553	-0.859462392178	-12.4860816702	-77.8024556607
25	2.90860961727	-0.0128710799192	1.85080006037	1.95159390616	-0.342256483038	4.92342741029	0.288534799739	0.017449331326	-0.45915589561	0.0346267751615	-0.116519083271	-0.0688888935704	0.673485621179	-0.0921498264011	-0.214405478107	0.276570318835	-0.00895168102084	0.0501933935733	0.0798123246377	-0.00267791031265	0.25758835215	-10.1260881903	-54.595500937	-65.5688237839
26	3.63528850223	1.24017845507	1.36101113233	1.65005372464	0.776856960481	4.90649890301	-0.0517292222993	0.0372114604654	-0.016968940934	-0.0727432602997	-0.0209565856948	0.0364038965063	0.150534796658	-0.153271072645	0.0709667688966	0.115027709654	-0.016460443417	0.0146790378672	0.0452866626463	-0.00942296002415	0.142466581986	-12.0888708786	-45.6828301037	-64.7143548768
27	3.56044045521	0.0855764187874	2.2953230226	1.89846240937	-0.368315625453	7.64924255192	-0.144219323651	0.0635835915545	0.0410502702912	-0.0814559966573	0.0601781244582	-0.0336133644902	-0.370893839715	0.134724060277	0.0722989082034	0.115459490582	-0.0365625466807	0.014870847298	0.0475378452453	-0.00880066937092	0.162635057185	-2.35862495146	-41.8372959594	-67.0250031045
28	5.08089451793	-2.12387246121	-3.40920059956	3.1094529165	3.126747006	2.49033843326	0.0764602276737	-0.284504401738	-0.35030096527	0.28052160598	-0.0582954454396	-0.207050844297	0.571133442578	0.335651739201	-0.0025202513891	0.227280570447	0.0671175849593	-0.0542491521601	0.157843143662	0.0582517454392	0.236751139099	8.31908692622	-46.3944914226	-55.2822116251
29	6.79670409198	-3.92251749555	-1.42300957636	5.0596142683	1.22657582407	2.465058829	-0.112448282389	-0.0621828187007	0.155902838999	-0.0380867758406	0.0868843691395	0.0944385325375	0.0185647906036	0.101888003802	0.0141899593728	0.145767132105	-0.0274243708633	0.00173338831515	0.0624394401464	-0.00555689837951	0.100752764034	-0.187421603044	-37.5841642792	-67.5613650953
30	2.31306478635	0.0366855996114	2.80321052993	2.63511665224	-3.48288795722	8.42418790731	-0.0638171587647	-1.64264705809	0.498046289733	0.69991894519	0.141621433311	0.691281789157	-0.518886268311	-1.6226295226	-0.245369512079	0.339636529908	-0.0571933620348	0.0887540575352	0.857040133502	0.0321722804539	0.172804122145	-19.9537415162	-40.1771684699	-53.3636859607

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 307 through 321 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 322 through 371 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 372 through 394 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 395 through 421 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 422 through 438 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 439 through 465 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 466 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 307 through 321 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 322 through 371 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 372 through 421 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 422 through 465 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 466 through 496 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 497 through 528 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 529 through 545 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 307 through 341 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 342 through 371 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 372 through 420 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 421 through 437 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 438 through 465 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 466 through 496 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 497 through 528 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 529 through 548 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 307 through 341 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 342 through 420 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 421 through 465 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 466 through 496 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 497 through 527 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 528 through 545 )

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