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- PDB-7rrx: Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L... -

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Basic information

Entry
Database: PDB / ID: 7rrx
TitleCrystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-19
ComponentsEstrogen receptor
KeywordsTRANSCRIPTION/TRANSCRIPTION INHIBITOR / ER-alpha / ligand complex / DMERI / TRANSCRIPTION / TRANSCRIPTION-TRANSCRIPTION INHIBITOR 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 / 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
Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Zinc finger, C4 type (two domains) ...Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Zinc finger, C4 type (two domains) / 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
Similarity search - Domain/homology
Chem-7AI / Estrogen receptor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.78 Å
AuthorsMin, J. / Nwachukwu, J.C. / Min, C.K. / Njeri, J.W. / Srinivasan, S. / Rangarajan, E.S. / Nettles, C.C. / Yan, S. / Houtman, R. / Griffin, P.R. ...Min, J. / Nwachukwu, J.C. / Min, C.K. / Njeri, J.W. / Srinivasan, S. / Rangarajan, E.S. / Nettles, C.C. / Yan, S. / Houtman, R. / Griffin, P.R. / Izard, T. / Katzenellenbogen, B.S. / Katzenellenbogen, J.A. / Nettles, K.W.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI) United States
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2021
Title: Dual-mechanism estrogen receptor inhibitors.
Authors: Min, J. / Nwachukwu, J.C. / Min, C.K. / Njeri, J.W. / Srinivasan, S. / Rangarajan, E.S. / Nettles, C.C. / Sanabria Guillen, V. / Ziegler, Y. / Yan, S. / Carlson, K.E. / Hou, Y. / Kim, S.H. / ...Authors: Min, J. / Nwachukwu, J.C. / Min, C.K. / Njeri, J.W. / Srinivasan, S. / Rangarajan, E.S. / Nettles, C.C. / Sanabria Guillen, V. / Ziegler, Y. / Yan, S. / Carlson, K.E. / Hou, Y. / Kim, S.H. / Novick, S. / Pascal, B.D. / Houtman, R. / Griffin, P.R. / Izard, T. / Katzenellenbogen, B.S. / Katzenellenbogen, J.A. / Nettles, K.W.
History
DepositionAug 10, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 22, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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)120,17210
Polymers117,5224
Non-polymers2,6506
Water7,873437
1
B: Estrogen receptor
hetero molecules

A: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,0865
Polymers58,7612
Non-polymers1,3253
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_545x,y-1,z1
Buried area1350 Å2
ΔGint-22 kcal/mol
Surface area21330 Å2
MethodPISA
2
C: Estrogen receptor
hetero molecules

D: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,0865
Polymers58,7612
Non-polymers1,3253
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_645x+1,y-1,z1
Buried area1110 Å2
ΔGint-19 kcal/mol
Surface area20950 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.776, 58.750, 94.438
Angle α, β, γ (deg.)86.910, 74.810, 62.770
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1


Mass: 29380.520 Da / Num. of mol.: 4 / Fragment: Ligand binding domain / Mutation: L372S, L536S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P03372
#2: Chemical
ChemComp-7AI / (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide


Mass: 644.701 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C33H35F3N2O6S
#3: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 437 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.17 Å3/Da / Density % sol: 43.37 %
Crystal growTemperature: 298 K / Method: evaporation
Details: 20-25% PEG 3350, 200 mM MgCl2, 0.1 M Bis-Tris/Hepes/Tris-HCl
PH range: 6.5 - 8.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Mar 22, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.778→87.876 Å / Num. obs: 94731 / % possible obs: 96.2 % / Redundancy: 7.8 % / CC1/2: 0.997 / Net I/σ(I): 16
Reflection shellResolution: 1.778→1.808 Å / Mean I/σ(I) obs: 2.2 / Num. unique obs: 4297 / CC1/2: 0.733

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
PDB_EXTRACT3.25data extraction
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2QXS

2qxs


Resolution: 1.78→52.14 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.914 / SU B: 8.426 / SU ML: 0.141 / Cross valid method: THROUGHOUT / ESU R: 0.183 / ESU R Free: 0.159 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2647 3961 4.8 %RANDOM
Rwork0.2364 ---
obs0.2377 78457 87 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parametersBiso max: 90.87 Å2 / Biso mean: 36.2 Å2 / Biso min: 17.11 Å2
Baniso -1Baniso -2Baniso -3
1--1.01 Å21.03 Å2-1.69 Å2
2---2.64 Å21.46 Å2
3---3.63 Å2
Refinement stepCycle: final / Resolution: 1.78→52.14 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7233 0 166 437 7836
Biso mean--34.51 33.66 -
Num. residues----905
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.0187555
X-RAY DIFFRACTIONr_bond_other_d0.0010.027218
X-RAY DIFFRACTIONr_angle_refined_deg1.4791.9410236
X-RAY DIFFRACTIONr_angle_other_deg1.1572.93316718
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.9965893
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.79924.207309
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.805151385
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.1151539
X-RAY DIFFRACTIONr_chiral_restr0.0850.21192
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.028000
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021431
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.78→1.826 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.332 319 -
Rwork0.318 6328 -
all-6647 -
obs--95.97 %
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)
110.9316-8.6251-1.24158.0271-1.57895.6718-0.0824-0.17170.1777-0.1131-0.3323-0.41730.32780.79810.41470.3052-0.0727-0.00440.68920.12120.398924.95-1.62727.542
212.6291-2.75280.54261.8885-0.56360.18370.09150.2050.93560.2266-0.06610.0582-0.0978-0.0195-0.02540.4694-0.0383-0.01060.4592-0.07070.22922.47119.85124.318
39.1211-5.3981-0.93926.2149-0.32161.4864-0.06740.0728-0.0975-0.2004-0.08740.3245-0.15050.03570.15480.3393-0.0681-0.0040.362-0.09390.1016.17512.18817.844
44.1516-0.5375-2.26733.47381.78937.8248-0.0070.14230.091-0.1733-0.12840.01520.1820.03520.13540.3202-0.03590.01690.2769-0.00120.041810.5941.13717.84
50.53332.5938-1.655112.9147-7.643412.56150.185-0.0214-0.01130.63060.1327-0.2121-0.735-0.2508-0.31770.4799-0.03190.08550.4893-0.17640.14211.12312.74833.375
617.0768-6.6471-1.65094.6916-0.57690.8732-0.2181-0.61250.5434-0.15770.87940.90170.1525-0.3755-0.66130.54240.029-0.04760.8102-0.00710.8301-8.64213.70928.778
718.675-6.791111.32175.4592-2.797710.60870.0681-0.1501-0.71340.21980.22211.12680.0997-0.4231-0.29010.3858-0.01980.08340.4232-0.03040.4335-3.653.2732.554
83.7519-0.31760.87264.62750.24799.7533-0.0322-0.0665-0.0832-0.01820.0562-0.15080.07520.0144-0.02390.2515-0.05960.03270.30550.01810.12411.546-3.07626.003
91.5521-0.46780.27623.791-0.137913.94970.11460.12370.0724-0.33580.0153-0.3411-0.01220.2897-0.12990.259-0.06360.01740.4084-0.01660.243418.755-9.87726.718
107.3636-4.66447.69544.7045-6.038711.90280.14570.12230.1859-0.0306-0.08010.376-0.02250.0934-0.06560.3179-0.08060.05020.3182-0.05750.15753.42-5.82828.513
110.10690.4365-0.04942.8027-1.87742.8078-0.0622-0.0270.216-0.1057-0.01690.752-0.352-0.14750.07910.47670.0392-0.03050.4495-0.02080.4922-0.3456.75210.191
1213.36824.81340.57259.87950.11815.77340.0470.13230.3976-0.2028-0.0077-0.0729-0.22990.0223-0.03920.44340.0050.00950.4015-0.01550.236112.5556.6026.43
135.01161.30866.47912.32192.982813.2866-0.1113-0.24580.05080.298-0.18270.30110.1536-0.23950.2940.4462-0.09260.05060.37360.05070.1741-4.175-28.833.038
143.5403-0.05580.81444.13181.12583.7696-0.10490.02840.24190.07570.0190.76260.1117-0.29780.08580.3054-0.09090.03520.3844-0.01950.1761-11.47-20.69925.371
1513.55748.3279-2.0557.14331.02033.9662-0.1520.8059-0.2592-0.62820.6486-0.21810.13680.27-0.49660.7733-0.0176-0.17830.4966-0.18570.2902-2.176-27.2989.576
163.95-0.7519-0.12973.88260.53595.35150.00690.28360.1072-0.51010.0896-0.06860.21030.2271-0.09640.3746-0.10560.02340.3274-0.0410.01152.414-20.47820.613
174.0459-4.6276-4.302814.3875-3.856313.15040.0922-0.01760.33190.6820.0277-0.4832-0.658-0.0121-0.11990.5672-0.0340.00770.5143-0.08950.5512-7.058-7.28232.802
1818.2257-8.1401-5.204410.01213.38094.7102-0.0634-0.2783-0.18480.3158-0.03720.32850.0825-0.02150.10060.3727-0.05990.00870.37420.02190.0284.284-18.56138.328
1912.7552-5.02925.88294.7386-2.82556.0839-0.06080.17730.0656-0.1539-0.00970.1636-0.0036-0.05280.07050.3494-0.07850.05070.3029-0.04040.08323.931-13.82523.296
203.68262.6696-3.264214.3787-12.414513.2461-0.23470.25420.20680.2687-0.11450.12950.3049-0.75490.34920.3693-0.01320.00210.6472-0.0480.5126-20.823-16.32727.568
217.08762.529-0.35064.6341-1.68951.675-0.01120.2832-0.359-0.2272-0.1017-0.46130.1860.17730.11290.40230.10660.07290.4582-0.04510.08412.758-11.098-23.108
2210.2686.0407-0.20916.3655-0.43031.34360.0582-0.07690.16890.1196-0.12140.29550.2270.06220.06320.36290.0460.01330.3447-0.07980.0886.122-13.323-15.018
233.00130.04441.70984.38091.29316.75730.0707-0.0901-0.07980.1652-0.089-0.057-0.18870.03450.01830.32130.01210.02080.3127-0.02440.031210.555-2.286-15.097
241.1082-3.83172.226316.5686-3.426110.01950.2875-0.0406-0.0117-0.8275-0.0496-0.07930.7977-0.4095-0.23790.494-0.0262-0.10690.4827-0.08520.19691.085-13.9-30.594
2510.8384-2.1716-4.40772.89540.04123.99870.04240.1925-0.11780.08350.33781.13060.155-0.7176-0.38020.564-0.0820.00180.59440.05720.6058-9.271-14.225-25.633
263.54711.46971.15627.1950.12522.5733-0.17610.3162-0.068-0.57610.08360.65110.1442-0.07260.09250.37470.0354-0.00030.3788-0.02350.1294.678-1.964-28.364
275.834910.50450.343619.1940.54460.04480.5372-0.48050.71620.907-0.5891.17170.0128-0.09560.05180.97430.2-0.02490.6209-0.31610.28769.689.912-10.489
281.729-0.2037-0.87074.0314-0.711214.91150.177-0.0635-0.00640.32240.0034-0.72080.0260.4056-0.18040.25340.00520.02360.45710.01880.265318.7798.92-23.377
297.06054.5657-7.06975.7585-6.6311.79240.0883-0.1374-0.286-0.0211-0.10580.30530.09850.13090.01750.31120.0551-0.02820.3211-0.0690.16173.0624.415-25.357
3022.38345.44778.01911.4251.89932.90290.5707-0.4448-1.00990.1262-0.07990.00880.227-0.2066-0.49080.6621-0.03050.05450.57230.03830.7241-1.467-9.517-6.738
3114.9428-5.0533-4.56368.4503-0.15075.7215-0.0489-0.2903-0.31720.11460.0879-0.03680.18730.184-0.0390.4434-0.0127-0.03020.4016-0.00370.249812.575-7.727-3.624
323.9129-4.1803-4.36928.78452.9829.8866-0.27270.3438-0.1695-0.4816-0.16360.6814-0.2201-0.17130.43630.5372-0.0429-0.05360.47040.05270.164-0.1626.115-37.47
334.3438-1.8819-3.79624.468-0.747611.45240.0374-0.10590.64750.28470.39930.43420.0515-0.412-0.43680.35660.09590.03980.4329-0.05250.3112-11.14929.863-16.489
345.4716-0.6413-3.41843.30681.905512.79140.1743-0.16340.00590.13490.1220.8284-0.034-0.0087-0.29630.32430.0465-0.00230.3351-0.04470.2826-14.45123.405-18.557
354.4430.49623.17443.70151.00167.6145-0.0723-0.0425-0.3482-0.11830.07390.3232-0.1089-0.4203-0.00160.25040.04580.04210.3891-0.05620.0904-9.17516.904-25.813
3613.5256-7.62141.38685.667-0.67883.6212-0.278-0.610.06550.73280.3697-0.3214-0.0990.0822-0.09180.6444-0.00810.01080.4944-0.18320.1637-2.39925.804-6.916
3718.20359.4367-13.037212.2704-8.005815.8083-0.0224-0.3587-0.64280.6169-0.0496-0.4831-0.16310.10810.0720.46120.0649-0.08070.4026-0.040.09083.85517.698-10.563
389.68865.4441.64487.06812.83694.1738-0.05320.11660.32940.0046-0.0541-0.0169-0.2520.14350.10730.32980.04090.0190.31310.00260.0471.15821.123-25.749
395.21646.79568.06768.95039.783623.86280.23470.1854-0.71850.12230.2494-0.91880.8520.0484-0.48410.5740.0699-0.03020.5747-0.19090.4878-8.4795.039-32.741
4018.22359.54916.02839.65284.06514.5532-0.01070.41880.4147-0.2759-0.12680.3355-0.00430.01210.13760.38460.02750.02660.37960.01040.03362.10316.09-36.509
4112.46253.9917-5.48674.8132-2.62776.29910.0025-0.0959-0.24630.1858-0.0944-0.0371-0.073-0.01340.09190.31820.0412-0.0210.3217-0.03260.06294.50412.886-20.601
4212.199310.6908-1.43749.3832-1.26320.17230.2271-0.21210.51290.2949-0.17770.4687-0.0578-0.0105-0.04940.67270.13490.04020.7483-0.02480.4209-18.48813.01-17.043
435.9618-2.46051.331915.7029-5.46867.5086-0.1076-0.24060.6379-0.625-0.22250.489-0.0151-0.6880.33020.39390.0249-0.02380.5844-0.02150.5083-21.60117.093-27.937
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A307 - 321
2X-RAY DIFFRACTION2A322 - 338
3X-RAY DIFFRACTION3A339 - 363
4X-RAY DIFFRACTION4A364 - 394
5X-RAY DIFFRACTION5A395 - 407
6X-RAY DIFFRACTION6A408 - 420
7X-RAY DIFFRACTION7A421 - 437
8X-RAY DIFFRACTION8A438 - 465
9X-RAY DIFFRACTION9A466 - 496
10X-RAY DIFFRACTION10A497 - 526
11X-RAY DIFFRACTION11A527 - 536
12X-RAY DIFFRACTION12A537 - 546
13X-RAY DIFFRACTION13B305 - 340
14X-RAY DIFFRACTION14B341 - 394
15X-RAY DIFFRACTION15B395 - 412
16X-RAY DIFFRACTION16B422 - 455
17X-RAY DIFFRACTION17B456 - 461
18X-RAY DIFFRACTION18B469 - 496
19X-RAY DIFFRACTION19B497 - 526
20X-RAY DIFFRACTION20B533 - 546
21X-RAY DIFFRACTION21C307 - 338
22X-RAY DIFFRACTION22C339 - 363
23X-RAY DIFFRACTION23C364 - 394
24X-RAY DIFFRACTION24C395 - 407
25X-RAY DIFFRACTION25C408 - 421
26X-RAY DIFFRACTION26C422 - 455
27X-RAY DIFFRACTION27C456 - 465
28X-RAY DIFFRACTION28C466 - 496
29X-RAY DIFFRACTION29C497 - 527
30X-RAY DIFFRACTION30C528 - 536
31X-RAY DIFFRACTION31C537 - 546
32X-RAY DIFFRACTION32D305 - 321
33X-RAY DIFFRACTION33D322 - 341
34X-RAY DIFFRACTION34D342 - 363
35X-RAY DIFFRACTION35D364 - 394
36X-RAY DIFFRACTION36D395 - 421
37X-RAY DIFFRACTION37D422 - 438
38X-RAY DIFFRACTION38D439 - 455
39X-RAY DIFFRACTION39D456 - 465
40X-RAY DIFFRACTION40D466 - 496
41X-RAY DIFFRACTION41D497 - 525
42X-RAY DIFFRACTION42D533 - 536
43X-RAY DIFFRACTION43D537 - 547

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