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- PDB-3os9: Estrogen Receptor -

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Basic information

Entry
Database: PDB / ID: 3os9
TitleEstrogen Receptor
ComponentsEstrogen receptor
KeywordsSIGNALING 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 / 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 / nuclear estrogen receptor activity / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / 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 / nuclear estrogen receptor activity / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / epithelial cell proliferation involved in mammary gland duct elongation / prostate epithelial cord elongation / epithelial cell development / mammary gland branching involved in pregnancy / negative regulation of smooth muscle cell apoptotic process / uterus development / vagina development / TFIIB-class transcription factor binding / steroid hormone receptor signaling pathway / androgen metabolic process / mammary gland alveolus development / cellular response to estrogen stimulus / estrogen response element binding / Mitochondrial unfolded protein response (UPRmt) / nuclear receptor-mediated steroid hormone signaling pathway / Nuclear signaling by ERBB4 / RNA polymerase II preinitiation complex assembly / negative regulation of canonical NF-kappaB signal transduction / estrogen receptor signaling pathway / protein localization to chromatin / steroid binding / 14-3-3 protein binding / TBP-class protein binding / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / nitric-oxide synthase regulator activity / negative regulation of miRNA transcription / positive regulation of nitric-oxide synthase activity / ESR-mediated signaling / transcription coregulator binding / transcription corepressor binding / nuclear estrogen receptor binding / positive regulation of DNA-binding transcription factor activity / stem cell differentiation / cellular response to estradiol stimulus / SUMOylation of intracellular receptors / transcription coactivator binding / negative regulation of DNA-binding transcription factor activity / euchromatin / beta-catenin binding / Nuclear Receptor transcription pathway / response to estrogen / nuclear receptor activity / Constitutive Signaling by Aberrant PI3K in Cancer / positive regulation of fibroblast proliferation / male gonad development / Regulation of RUNX2 expression and activity / sequence-specific double-stranded DNA binding / positive regulation of nitric oxide biosynthetic process / Ovarian tumor domain proteases / PIP3 activates AKT signaling / response to estradiol / ATPase binding / positive regulation of cytosolic calcium ion concentration / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / DNA-binding transcription activator activity, RNA polymerase II-specific / fibroblast proliferation / regulation of inflammatory response / phospholipase C-activating G protein-coupled receptor signaling pathway / transcription regulator complex / Estrogen-dependent gene expression / Extra-nuclear estrogen signaling / DNA-binding transcription factor activity, RNA polymerase II-specific / calmodulin binding / 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 / regulation of transcription by RNA polymerase II / protein kinase binding / chromatin / positive regulation of DNA-templated transcription / enzyme binding / Golgi apparatus / 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 / nucleus / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / : / Retinoid X Receptor / Retinoid X Receptor / Nuclear hormone receptor ...Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / : / Retinoid X Receptor / Retinoid X Receptor / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Double treble clef zinc finger, C4 type / Nuclear hormone receptors DNA-binding domain profile. / c4 zinc finger in nuclear hormone receptors / Nuclear hormone receptor, ligand-binding domain / Nuclear hormone receptor-like domain superfamily / Ligand-binding domain of nuclear hormone receptor / Nuclear receptor (NR) ligand-binding (LBD) domain profile. / Ligand binding domain of hormone receptors / Zinc finger, NHR/GATA-type / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Chem-KN1 / Estrogen receptor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.303 Å
AuthorsBruning, 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.
CitationJournal: 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
DepositionSep 8, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 10, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Feb 26, 2020Group: Advisory / Derived calculations
Category: pdbx_distant_solvent_atoms / pdbx_struct_assembly ...pdbx_distant_solvent_atoms / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop
Item: _pdbx_struct_assembly.details / _pdbx_struct_assembly.oligomeric_count ..._pdbx_struct_assembly.details / _pdbx_struct_assembly.oligomeric_count / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.value
Revision 1.3Oct 6, 2021Group: 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 1.4Feb 21, 2024Group: Data collection / Category: chem_comp_atom / chem_comp_bond

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Estrogen receptor
B: Estrogen receptor
C: Estrogen receptor
D: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,53712
Polymers117,8624
Non-polymers2,6748
Water3,909217
1
A: Estrogen receptor
C: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,2686
Polymers58,9312
Non-polymers1,3374
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5830 Å2
ΔGint-33 kcal/mol
Surface area19040 Å2
MethodPISA
2
B: Estrogen receptor
D: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,2686
Polymers58,9312
Non-polymers1,3374
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5820 Å2
ΔGint-33 kcal/mol
Surface area18340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)52.904, 59.058, 93.761
Angle α, β, γ (deg.)86.64, 74.64, 63.43
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A and (resid 306:329 or resid 332:415 or resid 420:461 or resid 465:526 or resid 533:546)
211chain B and (resid 306:329 or resid 332:415 or resid 420:461 or resid 465:526 or resid 533:546)
112chain C and (resid 306:329 or resid 332:415 or resid 420:461 or resid 471:526 or resid 533:546)
212chain D and (resid 306:329 or resid 332:415 or resid 420:461 or resid 471:526 or resid 533:546)

NCS ensembles :
ID
1
2

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Components

#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-KN1 / 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol


Mass: 334.293 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C17H13F3N2O2
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 217 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.14 Å3/Da / Density % sol: 42.48 %
Crystal growTemperature: 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 sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL11-1 / Wavelength: 0.9764 Å
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9764 Å / Relative weight: 1
ReflectionResolution: 2.303→20 Å / Num. all: 39541 / Num. obs: 39541 / % possible obs: 91.42 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHENIXmodel building
PHENIX(phenix.refine)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.303→20 Å / SU ML: 0.33 / σ(F): 1.96 / Phase error: 28.42 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2491 1975 5.01 %
Rwork0.2048 --
obs0.207 39460 91.42 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 61.197 Å2 / ksol: 0.329 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-5.9713 Å2-2.9478 Å2-1.2047 Å2
2---15.025 Å24.1596 Å2
3---9.0536 Å2
Refinement stepCycle: LAST / Resolution: 2.303→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6961 0 192 217 7370
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0027411
X-RAY DIFFRACTIONf_angle_d0.6710079
X-RAY DIFFRACTIONf_dihedral_angle_d13.7042636
X-RAY DIFFRACTIONf_chiral_restr0.0431168
X-RAY DIFFRACTIONf_plane_restr0.0021226
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1747X-RAY DIFFRACTIONPOSITIONAL
12B1747X-RAY DIFFRACTIONPOSITIONAL0.019
21C1598X-RAY DIFFRACTIONPOSITIONAL
22D1598X-RAY DIFFRACTIONPOSITIONAL0.006
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3026-2.36010.35171060.28891827X-RAY DIFFRACTION63
2.3601-2.42380.33851180.29542290X-RAY DIFFRACTION78
2.4238-2.4950.28821050.27452476X-RAY DIFFRACTION84
2.495-2.57540.30251650.25532601X-RAY DIFFRACTION89
2.5754-2.66720.28961410.23672665X-RAY DIFFRACTION92
2.6672-2.77370.2691500.24562742X-RAY DIFFRACTION94
2.7737-2.89960.27181470.22712792X-RAY DIFFRACTION95
2.8996-3.0520.28471300.22452851X-RAY DIFFRACTION97
3.052-3.24250.27361690.21512854X-RAY DIFFRACTION98
3.2425-3.49160.24971490.19842912X-RAY DIFFRACTION98
3.4916-3.84070.21611460.17442864X-RAY DIFFRACTION98
3.8407-4.39140.19481350.16532920X-RAY DIFFRACTION99
4.3914-5.51350.19961640.17152896X-RAY DIFFRACTION99
5.5135-20.03780.25741500.21122795X-RAY DIFFRACTION95
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°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)
11.80641.28671.03732.9678-1.97423.98770.04731.85920.2858-0.4787-0.265-1.1302-0.25350.00540.16280.27480.07390.10430.58060.11130.75069.774-20.0086-70.8569
21.9576-1.4195-1.49561.24660.56893.5281-0.7272-0.15590.1112-1.29650.1567-0.4041.10480.49230.4250.53230.0391-0.03030.25670.07880.5436-3.0137-35.9638-68.1811
33.6215-2.062-0.70942.8604-1.4242.56351.50851.0001-1.3328-0.8562-0.4624-1.56350.8292-0.9035-1.14031.5926-0.1896-0.05940.6574-0.15171.46-16.6547-48.7083-65.0602
40.7619-1.4662-0.38974.3831.21640.2822-0.44620.2073-1.0137-0.1895-0.02010.37761.3973-0.09930.29920.7475-0.16740.00320.5804-0.10820.5245-20.7083-40.5307-63.0851
50.9201-0.402-0.05721.2967-0.03610.3771-0.30490.26030.17820.4810.32890.0873-0.0633-0.03150.05990.28170.07670.03850.2776-0.03710.4331-3.1745-31.7553-59.9647
61.641.1639-0.27753.7796-1.21332.60450.3630.0201-0.2745-0.0586-0.1139-0.296-0.02360.0992-0.16380.31090.05260.00180.3534-0.01930.4163-4.8223-23.4896-61.5075
72.0235-0.76631.83368.5787-2.73532.3234-0.2201-0.38490.6364-1.85220.44220.64360.8615-0.39730.060.59690.0375-0.05970.3562-0.01430.6666-15.2215-36.1097-75.3926
86.6869-0.46020.27131.0231-0.37552.12310.07780.748-0.0114-1.16390.2487-0.34540.964-0.1502-0.19930.7342-0.1924-0.19310.5983-0.03230.5642-24.1682-35.5496-74.8603
94.34252.71312.28274.938-1.22774.1368-0.253-1.78570.30010.2974-0.7772-1.0693-0.353-2.35120.62521.0738-0.0056-0.19350.95-0.4031.3032-27.9702-34.697-67.3818
101.64440.97940.64633.4578-2.14912.2278-0.01290.23380.0696-0.69090.40550.6520.2836-0.5228-0.37790.3796-0.0087-0.12050.4139-0.0160.5994-19.2956-24.772-75.2023
115.97460.40251.52122.0887-0.79561.2512-0.82141.56520.0251-1.21540.39380.03260.96550.64680.2930.9632-0.06980.15270.3795-0.01890.4111-4.5733-22.5415-80.8757
120.88380.65320.00750.525-0.24120.8218-0.06610.3054-0.0343-0.0983-0.3859-0.4827-0.0894-0.08980.3370.32420.05130.01190.3938-0.05910.4329-3.7409-19.4019-67.6042
130.4104-0.76021.06831.533-1.94352.71831.8696-1.07881.35281.06440.04411.36550.6904-0.0618-1.28471.51150.24980.2531.42550.30590.7311-5.9656-10.1796-54.5091
141.9127-1.57992.10735.8252-4.89495.33530.20731.23850.9141.6393-1.0455-0.73650.56510.71221.01321.7087-0.07720.00420.7558-0.17760.77243.4081-7.5584-50.6241
159.74656.4953-6.20935.2531-3.94413.96260.8835-0.46272.9511-0.20640.62090.5895-2.4030.8199-0.31940.75830.0259-0.20140.678-0.14540.74422.9654-9.6181-59.6676
161.8993-0.5591-1.17454.4585-0.99231.69050.08270.23910.1616-0.7091-0.0332-0.47630.11470.1735-0.04840.42890.02270.08760.45380.00270.3237-1.275-12.2629-78.1915
174.19161.0124-3.30135.14793.55136.6004-0.69120.3825-0.33580.65390.11680.6890.8067-0.1380.17820.41270.0356-0.01390.33710.01940.5104-18.1202-19.1594-65.1471
183.95223.5769-3.1377.76950.38155.24610.66650.69870.61310.9771-0.5081-0.08720.8604-2.2111-0.09260.9679-0.19420.18970.61570.10371.1946-23.9478-26.5307-55.7327
193.6703-3.17522.37863.93210.15685.89112.4077-1.77251.4068-0.3413-0.7601-1.24811.6271-0.0904-1.24621.2607-0.3920.22580.56380.00360.6349-9.0312-27.1966-48.8534
207.6971-0.72890.89361.04960.66740.9079-0.341-1.68290.6748-1.98510.33160.550.226-0.1118-0.07141.0117-0.11690.00840.5808-0.00950.3952-0.4134-29.3495-50.1722
210.23620.2611-0.95563.0637-2.68864.5872-0.05380.31690.6657-0.1447-1.347-1.31250.36080.43160.99340.37860.04210.03390.69420.05440.686710.0022-22.4619-18.3449
221.50921.80390.24272.13440.86592.8505-0.1701-0.30430.43960.5886-0.1368-0.8334-0.8780.67090.22450.6124-0.104-0.05430.41430.04840.6293-2.9174-6.4077-20.57
234.04442.65311.2191.79180.7530.46250.8608-1.640.71190.9119-0.7466-0.3380.6265-0.12750.15011.381-0.4657-0.21652.28440.61561.2962-16.67635.9766-23.7001
242.52081.3559-0.79483.646-1.85030.9379-0.7021-1.29331.1674-0.71691.56430.15660.72460.6513-0.34591.06970.0130.02550.658-0.26330.9672-25.78060.6251-23.5449
258.12764.68040.56126.92890.69141.9695-0.3796-1.39881.1504-0.9035-0.281.36680.94480.38950.83640.58420.096-0.02340.7915-0.19510.6356-20.7845-3.4272-26.735
264.39961.7987-0.52491.81451.36362.93410.14990.7557-0.7593-0.45930.0382-0.2596-0.067-0.3994-0.22150.5693-0.0632-0.02310.3744-0.00710.4083-8.9546-6.377-28.9233
271.5027-0.44221.35432.4686-0.76271.3450.20420.02820.0507-0.0478-0.1422-0.0750.17470.0623-0.0530.311-0.00530.02380.3412-0.01190.3946-3.9326-18.1253-27.4439
281.5657-0.8632-1.43356.7215-2.77753.3472-0.05710.03530.29692.61650.3850.4098-1.6584-0.1879-0.13890.77060.01590.05390.3387-0.1010.5335-16.2472-5.9663-13.4449
292.4076-1.75131.34671.2175-0.88030.86611.20911.9612-1.3130.03180.11631.1148-0.1171-1.0951-0.91230.56220.14770.28010.83590.0061.4326-27.6126-8.5942-16.9629
302.0305-2.1063.4292.0362-7.9882.0061-1.3039-2.25252.7020.24742.02230.39921.5962-3.1932-0.71910.1557-0.16590.11070.72720.20151.0217-25.1014-14.8245-19.5376
313.1582-1.22791.6432.7254-1.30331.336-0.386-0.98620.41720.70820.35670.3122-1.2784-0.3792-0.07840.62570.0344-0.01160.4457-0.00760.4039-15.5068-19.3901-10.2844
323.4186-1.4829-2.57320.65960.94632.4376-0.93580.1096-0.57911.642-0.64360.38941.8093-0.50961.04420.8283-0.0882-0.02510.3825-0.10280.629-2.8602-19.1681-10.7047
331.8569-0.08060.49381.3852-2.29326.7666-0.4009-0.08030.3163-0.1611-0.61920.17081.0487-0.30340.74420.3694-0.05990.0370.3146-0.11230.521-4.1236-24.6514-24.0364
342.3145-2.027-0.94381.67550.54732.28230.41030.3188-2.3309-0.5966-0.75410.36492.03740.21520.00071.1803-0.1473-0.04690.72720.21111.0252-1.3821-32.9817-35.2855
357.804-7.59631.13139.901-3.60072.71990.9413-0.6082-2.1923-0.2609-0.0566-0.09242.17362.5356-0.45260.596-0.02750.05270.5818-0.09210.58663.3046-32.7891-28.8479
360.20930.7051.49532.20342.62645.60.2130.0001-0.140.6815-0.0172-0.57040.92331.4229-0.19650.4764-0.0668-0.04480.5533-0.02160.43593.7734-28.4485-12.8884
371.86130.62971.32090.45710.3921-0.0052-0.1446-0.3760.08230.42140.01630.10840.3314-0.15080.14060.49570.05240.03430.40590.02130.3406-8.547-29.5195-11.8275
385.9012-2.80974.6944.4195-1.1914.07330.0692-0.46360.012-2.7973-0.26882.2497-1.1648-2.27950.01720.446-0.0515-0.27790.38770.01141.0614-21.0201-20.8207-28.443
394.578-1.9773.79899.7285-0.40755.85650.492-1.3961-1.933-1.695-1.53720.3264-0.147-1.9840.67340.85030.1173-0.28380.4950.19711.3126-23.2915-15.2114-34.0104
404.2779-0.0321.12854.1418-2.81032.44151.27571.60070.6074-1.5496-0.19221.07250.685-0.2899-0.71390.89730.21490.010.38230.04630.3686-4.5518-14.0446-39.2186
413.21810.15931.77760.99020.49494.278-1.19091.08810.44670.27180.4591-0.0489-0.20231.64310.40831.0266-0.0267-0.04590.31380.05260.1074-15.88232.3603-88.018
421.4545-0.1914-0.46391.9060.38450.35440.4010.07360.374-2.2871-0.38390.08010.07520.3913-0.0421.0053-0.00930.07260.34030.02020.2496-15.00937.9793-79.8331
432.5489-0.2064-0.39193.22583.10143.22580.42940.29760.1346-0.8315-0.26020.3172-2.73120.2339-0.1070.61540.09350.04370.38450.06320.5686-24.469810.4521-65.4319
441.5343-0.475-0.55281.17120.18021.16671.38030.33250.2554-0.0634-0.75640.6260.80321.6385-0.35350.6419-0.1450.25680.73570.12650.7324-31.68024.4812-50.1211
450.3271-0.12940.58011.90371.14960.98620.0216-0.2801-0.8510.0258-0.35970.88780.1379-0.34610.18130.25150.07870.09860.3920.02490.6974-31.01873.2694-62.9238
467.69323.6847-1.41918.6858-1.10945.3948-1.00540.93681.5981-1.64641.40550.8131-3.9679-0.92890.24670.83060.1499-0.17090.4821-0.01730.316-26.83044.3255-75.8441
470.64090.5328-0.42350.8003-0.48870.635-0.1245-0.0797-0.419-0.53330.1687-0.07620.1843-0.313-0.03350.49290.0023-0.16790.4635-0.04420.5851-28.2149-5.5779-79.6534
483.0722-2.11-0.17572.868-0.0142.1506-0.1686-0.105-0.12690.41560.5208-0.2131-0.28580.2906-0.23780.35850.06420.0390.3430.01670.2794-19.66652.3001-58.755
494.02590.2195-1.93920.29480.24611.29320.7323-1.17150.5296-0.6065-0.69820.2888-2.2282-0.3521-0.13441.2830.0014-0.1620.75430.03710.3694-19.001-1.9843-45.4712
503.3042.8938-1.64984.033-1.75932.26030.3819-0.1621-0.66770.959-0.2675-0.53950.033-0.2787-0.17750.5122-0.0082-0.00380.39180.10650.4252-13.6379-4.4556-54.4386
515.3341-0.3216-2.78360.11450.07571.4663-0.1502-1.08530.4816-0.50990.40880.21160.36210.6945-0.00350.6734-0.092-0.030.55010.06410.3332-5.28782.0085-61.1194
522.34180.238-0.53041.33980.14350.38350.63370.3626-0.24110.4101-0.2599-0.035-0.3115-0.1634-0.23780.4976-0.0544-0.06630.2958-0.03710.2593-15.5602-1.2146-72.0767
534.2627-0.25173.33921.54860.53062.9421-1.39910.09220.20620.11830.1548-0.56131.4130.32370.7980.95130.02350.31960.84930.01091.2197-24.9631-17.3966-78.8578
540.74160.1221-0.64560.16810.20331.4217-0.7014-0.12920.3443-0.5540.7333-0.28481.22310.1448-0.00820.9518-0.134-0.23770.4906-0.07710.8909-26.4013-14.5079-87.3745
554.71620.8593-0.40527.1388-3.25664.9923-0.51260.6860.1569-2.50530.5963-0.16762.35621.2887-0.16820.7103-0.0142-0.07170.41460.02020.4072-17.2673-8.2492-83.9116
562.9719-2.97731.48043.8605-0.34523.3274-0.16790.240.5277-0.2347-0.01-0.6338-0.36050.54730.16140.3627-0.08760.06730.4091-0.00260.377-3.3847-1.5224-74.844
571.182-0.1895-0.70613.59841.40410.7833-0.03180.0419-0.4140.9175-0.0380.3949-0.10970.2346-0.04840.3540.04850.01830.33850.05030.3961-17.6203-11.2472-61.042
582.5976-1.0665-2.17312.52973.09124.1242-1.5488-0.9927-2.25510.6153-0.79430.69850.5432-0.30131.55671.6333-0.3047-0.1170.71180.35751.4971-28.3895-13.5553-56.4042
594.0063-1.75791.43837.8427-1.96211.04860.6514-0.29651.843-1.8488-0.30341.70621.23040.1363-0.31051.1647-0.18570.20051.0024-0.23421.8511-36.1982-8.9514-66.0729
600.4980.3534-0.24270.5767-0.98512.8710.1359-0.60640.9235-1.05931.06490.9944-0.1825-2.5705-0.92790.45030.0991-0.28170.9209-0.25351.4602-37.2135-1.8084-74.5776
612.39181.63970.36493.04820.64690.32590.3775-1.3520.22220.3594-0.9052-1.3454-0.12510.58210.49821.2945-0.13780.09990.58070.03880.2197-14.7255-46.0312-1.5862
620.9101-0.55680.79790.4722-0.53550.6830.10020.0458-0.8021-0.12470.29450.9874-0.2507-1.2523-0.47290.9168-0.07590.02160.36350.02810.2179-15.8675-50.0682-9.2687
632.57470.42760.19081.21040.38050.9795-0.4050.57320.48550.431-0.31541.0344-0.01480.54290.49950.4161-0.0735-0.08290.35010.08580.7777-25.0528-52.7348-24.0704
643.4222-1.493.77894.9322-0.27254.5597-0.3434-1.5752-0.1765-0.5780.72582.0668-0.8259-1.145-0.3720.4478-0.0372-0.22640.33470.13070.8796-31.4874-44.7075-34.8549
650.2818-0.0202-0.00280.20370.19321.881-0.68-0.07570.55960.0219-0.82890.94590.23280.2821.08760.3942-0.1472-0.04810.3939-0.01951.1637-30.8745-45.8632-22.6946
662.4308-1.2645-2.13911.13462.67178.0217-0.59750.0856-0.92371.5550.43960.45093.5853-0.07140.83010.6161-0.09930.29910.4258-0.0230.5439-26.8293-46.5821-12.8861
671.41021.1942-0.04072.2968-1.70141.23540.26470.07140.59320.1868-0.03740.82650.0109-0.1034-0.18640.2961-0.06430.10370.3638-0.06130.6171-24.6399-38.6759-17.4252
684.39753.62740.80667.4253.35962.08841.38581.2334-1.32240.22571.759-0.3425-0.880.096-1.54380.8099-0.04870.01940.7036-0.17240.673-11.6254-48.981-34.8263
692.1621-0.54321.85321.56611.55835.2066-0.35330.3382-1.4003-0.50270.64260.1357-0.954-0.3064-0.1270.5373-0.1249-0.07150.3830.02180.4547-21.6926-49.5369-36.0197
704.69543.33293.22643.00610.74656.4746-0.09551.0656-0.0482-0.91720.87250.32581.51441.8111-0.81671.361-0.1796-0.03920.81740.00690.5763-18.3401-40.834-43.7757
710.80950.9058-0.32731.7616-0.13020.5297-0.39881.105-0.325-0.64820.44620.3656-0.80690.097-0.07570.5999-0.0250.01390.45110.09810.2895-13.1177-38.3988-33.4822
722.8213.4068-1.94884.8458-0.06218.3492-1.03550.8092-1.6918-0.4296-0.0884-0.6965-0.9156-0.51710.88810.56160.0750.01940.50910.00960.477-5.1889-45.8031-25.9023
733.5518-2.0546-0.27365.86051.330.63310.3152-0.72940.30070.05240.1702-0.21140.2538-0.0331-0.37720.59250.00830.14460.3483-0.05850.3084-16.5697-40.1867-15.9926
742.891-2.505-0.57773.51461.75741.2415-1.38-0.5103-0.25911.25610.06911.54910.13040.7661.03291.0117-0.2748-0.01441.08750.09861.5228-23.664-27.6555-6.3257
750.5194-0.0625-0.75364.170.04071.9099-0.1827-1.7183-0.2579-0.1116-0.97531.16910.42450.35660.76010.920.10830.25580.3687-0.06520.7654-19.6075-31.9886-4.286
765.9963-3.5691-1.98896.35142.11750.88970.0748-0.82511.06210.91990.1693-0.80150.20960.3135-0.11420.48460.0214-0.01610.3180.00280.3027-6.145-42.3946-9.3242
770.1770.0799-0.03881.1887-0.33971.85750.22910.8424-0.5055-0.064-0.40090.25040.15070.74790.26710.27910.0205-0.05030.38250.01640.336-2.6921-37.3836-17.4875
783.50193.46161.62156.96761.46653.8807-0.0379-0.15751.2135-0.8462-0.34151.25140.27730.63950.35550.3825-0.0436-0.0190.3670.09320.4793-18.4262-31.003-27.7944
794.30662.20283.68516.06914.66148.3673-2.5319-1.321-0.3429-0.7477-1.37511.5648-1.3225-2.71552.11260.75950.2397-0.21360.83230.33981.4539-33.355-31.2083-25.2918
803.74480.1693-2.09212.0306-0.42471.2149-0.6427-0.31512.79071.529-0.04810.4280.6696-1.09170.40410.7617-0.14450.29940.8784-0.58051.7627-36.8254-39.0516-16.2001
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and resid 307:320
2X-RAY DIFFRACTION2chain A and resid 321:329
3X-RAY DIFFRACTION3chain A and resid 330:334
4X-RAY DIFFRACTION4chain A and resid 335:350
5X-RAY DIFFRACTION5chain A and resid 351:362
6X-RAY DIFFRACTION6chain A and resid 363:396
7X-RAY DIFFRACTION7chain A and resid 397:408
8X-RAY DIFFRACTION8chain A and resid 409:413
9X-RAY DIFFRACTION9chain A and resid 414:420
10X-RAY DIFFRACTION10chain A and resid 421:437
11X-RAY DIFFRACTION11chain A and resid 438:443
12X-RAY DIFFRACTION12chain A and resid 444:457
13X-RAY DIFFRACTION13chain A and resid 458:464
14X-RAY DIFFRACTION14chain A and resid 465:471
15X-RAY DIFFRACTION15chain A and resid 472:477
16X-RAY DIFFRACTION16chain A and resid 478:511
17X-RAY DIFFRACTION17chain A and resid 512:522
18X-RAY DIFFRACTION18chain A and resid 523:533
19X-RAY DIFFRACTION19chain A and resid 534:539
20X-RAY DIFFRACTION20chain A and resid 540:546
21X-RAY DIFFRACTION21chain B and resid 306:320
22X-RAY DIFFRACTION22chain B and resid 321:329
23X-RAY DIFFRACTION23chain B and resid 330:334
24X-RAY DIFFRACTION24chain B and resid 335:340
25X-RAY DIFFRACTION25chain B and resid 341:346
26X-RAY DIFFRACTION26chain B and resid 347:356
27X-RAY DIFFRACTION27chain B and resid 357:396
28X-RAY DIFFRACTION28chain B and resid 397:411
29X-RAY DIFFRACTION29chain B and resid 412:420
30X-RAY DIFFRACTION30chain B and resid 421:426
31X-RAY DIFFRACTION31chain B and resid 427:438
32X-RAY DIFFRACTION32chain B and resid 439:446
33X-RAY DIFFRACTION33chain B and resid 447:458
34X-RAY DIFFRACTION34chain B and resid 459:471
35X-RAY DIFFRACTION35chain B and resid 472:478
36X-RAY DIFFRACTION36chain B and resid 479:493
37X-RAY DIFFRACTION37chain B and resid 494:517
38X-RAY DIFFRACTION38chain B and resid 518:523
39X-RAY DIFFRACTION39chain B and resid 524:533
40X-RAY DIFFRACTION40chain B and resid 534:546
41X-RAY DIFFRACTION41chain C and resid 305:312
42X-RAY DIFFRACTION42chain C and resid 313:320
43X-RAY DIFFRACTION43chain C and resid 321:329
44X-RAY DIFFRACTION44chain C and resid 330:345
45X-RAY DIFFRACTION45chain C and resid 346:358
46X-RAY DIFFRACTION46chain C and resid 359:363
47X-RAY DIFFRACTION47chain C and resid 364:379
48X-RAY DIFFRACTION48chain C and resid 380:410
49X-RAY DIFFRACTION49chain C and resid 411:422
50X-RAY DIFFRACTION50chain C and resid 423:434
51X-RAY DIFFRACTION51chain C and resid 435:439
52X-RAY DIFFRACTION52chain C and resid 440:458
53X-RAY DIFFRACTION53chain C and resid 459:464
54X-RAY DIFFRACTION54chain C and resid 465:472
55X-RAY DIFFRACTION55chain C and resid 473:480
56X-RAY DIFFRACTION56chain C and resid 481:511
57X-RAY DIFFRACTION57chain C and resid 512:521
58X-RAY DIFFRACTION58chain C and resid 522:526
59X-RAY DIFFRACTION59chain C and resid 527:539
60X-RAY DIFFRACTION60chain C and resid 540:546
61X-RAY DIFFRACTION61chain D and resid 306:313
62X-RAY DIFFRACTION62chain D and resid 314:320
63X-RAY DIFFRACTION63chain D and resid 321:330
64X-RAY DIFFRACTION64chain D and resid 341:350
65X-RAY DIFFRACTION65chain D and resid 351:358
66X-RAY DIFFRACTION66chain D and resid 359:363
67X-RAY DIFFRACTION67chain D and resid 364:395
68X-RAY DIFFRACTION68chain D and resid 396:401
69X-RAY DIFFRACTION69chain D and resid 402:410
70X-RAY DIFFRACTION70chain D and resid 411:422
71X-RAY DIFFRACTION71chain D and resid 423:435
72X-RAY DIFFRACTION72chain D and resid 436:441
73X-RAY DIFFRACTION73chain D and resid 442:458
74X-RAY DIFFRACTION74chain D and resid 459:471
75X-RAY DIFFRACTION75chain D and resid 472:476
76X-RAY DIFFRACTION76chain D and resid 477:497
77X-RAY DIFFRACTION77chain D and resid 498:511
78X-RAY DIFFRACTION78chain D and resid 512:522
79X-RAY DIFFRACTION79chain D and resid 523:538
80X-RAY DIFFRACTION80chain D and resid 539:544

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