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- PDB-8df5: SARS-CoV-2 Beta RBD in complex with human ACE2 and S304 Fab and S... -

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Basic information

Entry
Database: PDB / ID: 8df5
TitleSARS-CoV-2 Beta RBD in complex with human ACE2 and S304 Fab and S309 Fab
Components
  • Angiotensin-converting enzyme 2
  • S304 Fab Heavy Chain
  • S304 Fab Light Chain
  • S309 Fab Heavy Chain
  • S309 Fab Light Chain
  • Spike protein S1
KeywordsVIRAL PROTEIN/Hydrolase/Immune System / RBD / SARS-CoV-2 / COVID / S309 / beta / B.1.351 / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID / VIRAL PROTEIN / VIRAL PROTEIN-Hydrolase-Immune System complex
Function / homology
Function and homology information


positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / regulation of vasoconstriction / regulation of cardiac conduction ...positive regulation of amino acid transport / angiotensin-converting enzyme 2 / positive regulation of L-proline import across plasma membrane / Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases / angiotensin-mediated drinking behavior / tryptophan transport / positive regulation of gap junction assembly / regulation of systemic arterial blood pressure by renin-angiotensin / regulation of vasoconstriction / regulation of cardiac conduction / peptidyl-dipeptidase activity / angiotensin maturation / maternal process involved in female pregnancy / Metabolism of Angiotensinogen to Angiotensins / metallocarboxypeptidase activity / Attachment and Entry / negative regulation of signaling receptor activity / carboxypeptidase activity / regulation of cytokine production / positive regulation of cardiac muscle contraction / viral life cycle / blood vessel diameter maintenance / negative regulation of smooth muscle cell proliferation / regulation of transmembrane transporter activity / brush border membrane / cilium / negative regulation of ERK1 and ERK2 cascade / endocytic vesicle membrane / metallopeptidase activity / positive regulation of reactive oxygen species metabolic process / virus receptor activity / regulation of cell population proliferation / regulation of inflammatory response / Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / endopeptidase activity / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / Potential therapeutics for SARS / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / symbiont entry into host cell / membrane raft / apical plasma membrane / fusion of virus membrane with host plasma membrane / endoplasmic reticulum lumen / fusion of virus membrane with host endosome membrane / viral envelope / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / cell surface / extracellular space / extracellular exosome / zinc ion binding / extracellular region / membrane / identical protein binding / plasma membrane
Similarity search - Function
Collectrin-like domain profile. / Collectrin domain / Renal amino acid transporter / Peptidase family M2 domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Neutral zinc metallopeptidases, zinc-binding region signature. / Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. ...Collectrin-like domain profile. / Collectrin domain / Renal amino acid transporter / Peptidase family M2 domain profile. / Peptidase M2, peptidyl-dipeptidase A / Angiotensin-converting enzyme / Neutral zinc metallopeptidases, zinc-binding region signature. / Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
Spike glycoprotein / Angiotensin-converting enzyme 2
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsMcCallum, M. / Seattle Structural Genomics Center for Infectious Disease (SSGCID) / Snell, G. / Veesler, D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: Science / Year: 2022
Title: Shifting mutational constraints in the SARS-CoV-2 receptor-binding domain during viral evolution.
Authors: Starr, T.N. / Greaney, A.J. / Hannon, W.W. / Loes, A.N. / Hauser, K. / Dillen, J.R. / Ferri, E. / Farrell, A.G. / Dadonaite, B. / McCallum, M. / Matreyek, K.A. / Corti, D. / Veesler, D. / Snell, G. / Bloom, J.D.
History
DepositionJun 21, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 3, 2022Provider: 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: S309 Fab Heavy Chain
B: S309 Fab Light Chain
C: S309 Fab Heavy Chain
D: S309 Fab Light Chain
E: Angiotensin-converting enzyme 2
F: Angiotensin-converting enzyme 2
H: S304 Fab Heavy Chain
L: S304 Fab Light Chain
M: S304 Fab Heavy Chain
N: S304 Fab Light Chain
R: Spike protein S1
S: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)440,01881
Polymers433,52112
Non-polymers6,49769
Water18,3211017
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: immunoprecipitation
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)78.531, 126.773, 145.663
Angle α, β, γ (deg.)91.780, 103.660, 96.020
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

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Protein , 2 types, 4 molecules EFRS

#3: Protein Angiotensin-converting enzyme 2 / / Angiotensin-converting enzyme homolog / ACEH / Angiotensin-converting enzyme-related ...Angiotensin-converting enzyme homolog / ACEH / Angiotensin-converting enzyme-related carboxypeptidase / ACE-related carboxypeptidase / Metalloprotease MPROT15


Mass: 92556.695 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ACE2, UNQ868/PRO1885 / Production host: Homo sapiens (human)
References: UniProt: Q9BYF1, angiotensin-converting enzyme 2, Hydrolases; Acting on peptide bonds (peptidases); Metallocarboxypeptidases
#6: Protein Spike protein S1


Mass: 29343.143 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2

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Antibody , 4 types, 8 molecules ACBDHMLN

#1: Antibody S309 Fab Heavy Chain


Mass: 24573.471 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#2: Antibody S309 Fab Light Chain


Mass: 23204.697 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody S304 Fab Heavy Chain


Mass: 23712.402 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody S304 Fab Light Chain


Mass: 23369.947 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 2 types, 15 molecules

#7: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#11: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 4 types, 1071 molecules

#8: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: C2H6O2
#9: Chemical...
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: Cl
#10: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Zn
#12: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1017 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 3.23 Å3/Da / Density % sol: 61.89 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.1 M Tris (base)/bicine pH 8.5, 3% w/v D- sorbitol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 19, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.7→46.27 Å / Num. obs: 180932 / % possible obs: 90.8 % / Redundancy: 3.7 % / Biso Wilson estimate: 57.07 Å2 / CC1/2: 0.995 / Rpim(I) all: 0.057 / Net I/σ(I): 12.3
Reflection shellResolution: 2.7→2.8 Å / Num. unique obs: 13019 / CC1/2: 0.7 / Rpim(I) all: 0.487

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7TN0

7tn0


Resolution: 2.7→46.27 Å / SU ML: 0.336 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 22.0388
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2171 7036 5.13 %
Rwork0.1774 130113 -
obs0.1794 137149 92.17 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 65.27 Å2
Refinement stepCycle: LAST / Resolution: 2.7→46.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25506 0 382 1017 26905
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007126493
X-RAY DIFFRACTIONf_angle_d0.887336054
X-RAY DIFFRACTIONf_chiral_restr0.05093995
X-RAY DIFFRACTIONf_plane_restr0.0074635
X-RAY DIFFRACTIONf_dihedral_angle_d15.05039277
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.730.28051960.27114233X-RAY DIFFRACTION90.13
2.73-2.760.31992130.28474127X-RAY DIFFRACTION87.78
2.76-2.80.32032170.274034X-RAY DIFFRACTION84.36
2.8-2.830.30062200.27543923X-RAY DIFFRACTION84.07
2.83-2.870.30662450.27144399X-RAY DIFFRACTION94.54
2.87-2.910.32472290.27484518X-RAY DIFFRACTION94.37
2.91-2.950.31052840.26444325X-RAY DIFFRACTION94.18
2.95-2.990.31182650.25154390X-RAY DIFFRACTION94.08
2.99-3.040.28892630.24794435X-RAY DIFFRACTION94.09
3.04-3.090.30532490.2334408X-RAY DIFFRACTION93.83
3.09-3.140.27762340.22174444X-RAY DIFFRACTION93.41
3.14-3.20.25462150.21344354X-RAY DIFFRACTION93.63
3.2-3.260.2622410.20834444X-RAY DIFFRACTION93.63
3.26-3.330.23872680.20634363X-RAY DIFFRACTION93.46
3.33-3.40.24372510.20434374X-RAY DIFFRACTION92.76
3.4-3.480.24142500.19684272X-RAY DIFFRACTION92.02
3.48-3.570.21912470.18564274X-RAY DIFFRACTION90.15
3.57-3.660.23362030.18353921X-RAY DIFFRACTION84.34
3.66-3.770.22362390.17034342X-RAY DIFFRACTION91.36
3.77-3.890.20122340.16214506X-RAY DIFFRACTION95.64
3.89-4.030.18142260.15494490X-RAY DIFFRACTION95.47
4.03-4.190.20392200.14574516X-RAY DIFFRACTION95.41
4.19-4.380.17052230.13544489X-RAY DIFFRACTION94.71
4.38-4.620.15592290.12134439X-RAY DIFFRACTION93.9
4.62-4.90.17842220.13184410X-RAY DIFFRACTION93.05
4.9-5.280.1782420.14294189X-RAY DIFFRACTION89.66
5.28-5.810.18112050.15564231X-RAY DIFFRACTION89.76
5.81-6.650.19232110.17154549X-RAY DIFFRACTION95.93
6.65-8.370.19472550.16294399X-RAY DIFFRACTION94.12
8.37-46.270.17672400.15574315X-RAY DIFFRACTION91.43
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)
14.009548073091.118860231010.02521957457934.50530443895-0.3654620526736.49763118612-0.1555685034920.0327151483930.4590123172210.1165758082810.09604126100950.0225490625528-0.455222079619-0.1449903553530.06397404526970.3072243163280.00192408318769-0.008677023864040.2752258890950.02770620264310.35419433026-18.503629207426.556025516422.1432492872
21.861507217340.276884189243-0.9740001952173.297674468910.52857499323.298177915620.3098649252090.1944232865520.628062271751-0.281071968004-0.116610235281-0.210754985953-0.5494684529630.259948016653-0.007159789510980.434605717294-0.0626576104354-0.04149083153190.4020044762170.08025134744860.486703224145-15.531787347133.549711880322.2396666285
32.250794513390.4543195209720.6325322472822.151875629011.65947791492.505939476810.0917825223366-0.06667423494250.133150713156-0.0968297692108-0.150716853511-0.197778585741-0.0983412242762-0.03262243594590.04675924969980.36071979059-0.05843291055570.02526311205770.2978086333520.07469617937160.306426935134-16.562778178827.059416627837.1512883583
43.78423087035-0.316142396451.492550421994.69134341564-3.202904714746.58380510374-0.117090238113-0.2289199280180.364316894360.173436723253-0.163611015398-0.256267579583-0.3623113230410.5717204052180.2244393687740.366583834272-0.02775823398560.005210962765550.437550334733-0.03150061729630.494277415971-11.107848051232.687199951954.0479701347
54.66847547158-2.403885260245.063052992521.16658745229-2.293786590348.692663667440.04756598846840.1516796335570.0798988702946-0.0557980879986-0.1939586011590.1543189090310.1289589979930.1939481199970.02876871422220.36796145469-0.003144510458790.003327538446410.2960898783520.00921669440260.552147438966-33.602519027910.55283272937.1196762774
61.692934447560.6145190355071.349980682882.03305884611-1.042285660765.946846159890.0885495623460.148087625066-0.0010713510909-0.00438553601395-0.0671143978236-0.2137826975210.04454652352710.404813358853-0.002910688041970.2736030202980.01842830417920.02614270917450.2830297561960.04487110253580.366628541254-25.614980537410.570147699131.6122042813
71.653583300350.5659868677341.927135504055.269776905024.967057793996.86485714926-0.0125871261588-0.207795355931-0.1798926948260.367248667729-0.09714750902250.2740069846140.194923430363-0.576643333267-0.03159992340270.369608094227-0.05036907896680.01277766683710.4191764245440.06784129127970.437594604789-27.434972021413.088744132454.2538423759
82.40494143890.05737430094051.296862911448.373007078573.710278073465.76182847749-0.215017044766-0.3058471364930.4673162740660.03955547991710.2608342855670.1266559413-0.489009577797-0.00157913415053-0.0663407476390.374529276850.03918772765990.0448807219560.417144979247-0.01376858032960.453493263351-21.058213344632.620840631363.7195277229
91.31793521743-0.5374800603150.07876416718298.760320358921.186946029423.204663134280.105445914654-0.4552731850980.2188925513060.605310759681-0.05633775624950.374328304333-0.199417579803-0.100493748352-0.05301335697140.37114362057-0.02341923067380.06270901617380.527029838528-0.01835450442530.458950381093-24.390432280932.243483558565.9331751428
107.07341678043-1.40288374787-1.469357013053.21695529063-1.709566348622.552291022130.5069112912010.331173177155-0.594354186196-0.584455301715-0.05230900956840.3094120460860.470234567153-0.205020553402-0.4857653933120.512703905589-0.0206060164575-0.06792181105580.295509541737-0.007428099598810.511617811938-45.8761116332-40.472445903859.4678265222
116.63934307890.1366707794630.4108486933122.28730931366-1.90004497951.561382282520.04113373328360.28329832475-0.0626909406964-0.3440142562950.07045622340760.1803883717470.306893576435-0.0857672118097-0.1374966478850.494067472083-0.0336417256026-0.01070599208390.286941465846-0.06123042041990.463030413882-42.4356015934-37.459492835654.9392393843
125.28110517386-1.592510838040.6869229959592.06718334502-1.945178200022.66759189529-0.0524604688069-0.1447172968820.119394060094-0.09472350522710.08788431189380.0860049827108-0.0273885884503-0.1541750049650.001583547009070.433815802193-0.0263713561018-0.02528129392050.291423637693-0.0124205666930.410229167706-42.4446706614-27.440615652258.3188159745
133.50350968582-0.05848416910530.4746078388751.84133909085-0.434040181872.013137109930.01396741733140.105891081192-0.2251780595-0.114911569215-0.0071911901753-0.02733344881140.03055310765070.196396356321-0.03107655258750.339504091655-0.002633309226090.01145585257120.279386397685-0.01565920267930.387127758659-28.5767489015-30.429042978460.7445103942
144.06246096478-0.2633825789870.5915668431562.47923520984-0.825073937942.427823800840.09045228510390.559824823174-0.808450000841-0.424071304351-0.113241559165-0.5005152774310.2632802422210.6737505084740.1285044452960.4650739771490.02401489254650.08831865935060.518793319516-0.0375452720580.595884203244-13.4345909766-35.621072974755.0682670542
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621.11241365881-0.128843861821-0.2418057220421.733797296042.394972407393.34071628324-0.406276791522-0.3116866115710.2144610172941.168731491470.220281882612-0.0329049490357-0.452935863455-0.08757446687070.1453193115320.361399852953-0.02356060602750.0692452958060.4538601940810.03193492683280.419278447348-56.684878329218.617287562374.5830526329
631.61329919014-0.7960126192290.8590446364416.79659624809-5.081694465818.99250923263-0.0208825746622-0.01687174190740.2059068661410.06071312122010.2575493188770.518818751723-0.0716940355634-0.625263629307-0.2088725676560.300275424911-0.02058822670570.03288980768080.3854591342180.009016056935190.418203126512-58.025073607220.985041259465.5035362626
645.14873105346-3.4133690651.391604611638.76275091179-2.388762138924.61285127526-0.2390330035140.07540223747920.2181513790261.328810041980.7085029957431.67064327824-0.706658381359-0.621722192353-0.5296153568610.5248409016350.0428845009850.1373885471050.6175031843060.08715080163180.661913209865-66.330833938621.901502123469.1083527096
659.74084139803-8.42178611885.970696201529.59696162964-5.545039152558.658717488680.1853003893340.0681280322397-0.137691948298-0.251689281699-0.15447849043-0.105262668227-0.0159139841320.1289956875580.006232080932970.277788082699-0.01843887794390.03215723937920.296804845746-0.0007977312507730.309679444897-38.04498136552.597063641446.0355228847
661.444989940060.09821257278-0.2690037942595.1085282563-0.8604240469442.004433442040.04788494323740.0233030942035-0.0785595064416-0.0111459859951-0.009246572254080.2795333636460.0305529287421-0.0637790891612-0.06008669992710.324752248536-0.02988694872-0.006737101283720.334108798570.02131319419250.318868968669-46.0235806944-3.226781211146.8023838495
670.452219216153-1.505346784350.1774609067986.74105912613-0.3712436069720.2937791881690.157912577191-0.000733539001999-0.0157187924701-0.285839432749-0.331733930286-0.447667590011-0.21540999408-0.224301898430.1918323251660.4349084381930.03141656667910.06624402941140.3371025098650.0247966740340.359199360492-44.296002552519.549346161547.0731513398
684.03725857956-0.2335716858261.28967035728.74081863321-0.9930913213612.042828843660.065952826299-0.5563050496810.376636101710.9968332797230.2025765225091.04963142680.0511871669864-1.21695874077-0.4203022365440.4334804292920.009065479024970.09915889267260.476448901762-0.01167093066860.548250260253-57.088714032632.437769107371.5419482028
693.27801164517-1.53993923876-2.408222938746.005966851795.713747639625.84103757123-0.3024820505320.00791458921613-0.06703990852640.1349656418180.0960377221966-0.06487363836130.01868043307810.2584822667440.2893143709640.4061641409590.0764416670671-0.01165633412820.4211666254110.08092971698790.443372234228-46.65166373729.584636876761.4948946045
701.917725098554.072892406012.472921567992.051279639558.156708326867.128008299420.0878932522244-0.05931899845610.386427338846-0.504809677005-0.0787945351767-0.715668221337-0.1268024223260.152978770732-0.1024878051920.50321600268-0.00524469714763-0.0941007594830.428601334320.08313083995080.818952693852-42.719889861531.814883625869.9765824729
711.916656506981.0832916377-0.48572521988.287072977764.146050554389.27638914480.00896134648759-0.08591839748440.104597054299-0.00135650259765-0.06635129223450.8882394982830.243668507439-0.5674021052330.124725611180.4468076494930.107613435623-0.01972786128140.3884012742950.01313626163320.469887105043-50.49085469319.026361401751.3211883293
721.22581616637-0.1147363746140.3544386244775.380863936283.866704607496.582608701580.122996506716-0.01834379585860.397356773356-0.211871076976-0.06977677565920.436520553249-0.966677611425-0.006226226334670.12014067620.4525739457190.01985370251920.01905630014760.3545514492460.01365215882180.485733493115-48.593744738437.526098715967.7304762622
736.69486349536-4.21429598161-2.151299233182.09571842723.579017643923.5255071985-0.358011686986-0.4135381302830.8075173963171.178271979950.199145893408-0.894922264921-0.5395967410680.6558131547150.1005199891670.577333973503-0.192291746188-0.08372721341350.4522530148040.0664008798440.619144909187-13.839551316233.207719784630.8051680216
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'M' and (resid 18 through 66 )MW18 - 6618 - 66
22chain 'M' and (resid 67 through 90 )MW67 - 9067 - 90
33chain 'M' and (resid 91 through 141 )MW91 - 14191 - 138
44chain 'M' and (resid 142 through 221 )MW142 - 221139 - 218
55chain 'N' and (resid 1 through 25 )NX1 - 251 - 25
66chain 'N' and (resid 26 through 102 )NX26 - 10226 - 102
77chain 'N' and (resid 103 through 114 )NX103 - 114103 - 114
88chain 'N' and (resid 115 through 151 )NX115 - 151115 - 151
99chain 'N' and (resid 152 through 215 )NX152 - 215152 - 215
1010chain 'R' and (resid 330 through 349 )RY330 - 3491 - 20
1111chain 'R' and (resid 350 through 367 )RY350 - 36721 - 38
1212chain 'R' and (resid 368 through 409 )RY368 - 40939 - 80
1313chain 'R' and (resid 410 through 459 )RY410 - 45981 - 130
1414chain 'R' and (resid 460 through 494 )RY460 - 494131 - 165
1515chain 'R' and (resid 495 through 529 )RY495 - 529166 - 200
1616chain 'S' and (resid 332 through 358 )SAC332 - 3581 - 27
1717chain 'S' and (resid 359 through 393 )SAC359 - 39328 - 62
1818chain 'S' and (resid 394 through 516 )SAC394 - 51663 - 185
1919chain 'S' and (resid 517 through 529 )SAC517 - 529186 - 198
2020chain 'A' and (resid 1 through 125 )AA1 - 1251 - 125
2121chain 'A' and (resid 126 through 148 )AA126 - 148126 - 144
2222chain 'A' and (resid 149 through 228 )AA149 - 228145 - 224
2323chain 'B' and (resid 1 through 18 )BB1 - 181 - 18
2424chain 'B' and (resid 19 through 30 )BB19 - 3019 - 30
2525chain 'B' and (resid 31 through 49 )BB31 - 4931 - 49
2626chain 'B' and (resid 50 through 76 )BB50 - 7650 - 76
2727chain 'B' and (resid 77 through 91 )BB77 - 9177 - 91
2828chain 'B' and (resid 92 through 113 )BB92 - 11392 - 113
2929chain 'B' and (resid 114 through 150 )BB114 - 150114 - 150
3030chain 'B' and (resid 151 through 163 )BB151 - 163151 - 163
3131chain 'B' and (resid 164 through 174 )BB164 - 174164 - 174
3232chain 'B' and (resid 175 through 188 )BB175 - 188175 - 188
3333chain 'B' and (resid 189 through 214 )BB189 - 214189 - 214
3434chain 'C' and (resid 1 through 73 )CC1 - 731 - 73
3535chain 'C' and (resid 74 through 138 )CC74 - 13874 - 138
3636chain 'C' and (resid 139 through 189 )CC139 - 189139 - 189
3737chain 'C' and (resid 190 through 230 )CC190 - 230190 - 230
3838chain 'D' and (resid 1 through 18 )DD1 - 181 - 18
3939chain 'D' and (resid 19 through 30 )DD19 - 3019 - 30
4040chain 'D' and (resid 31 through 49 )DD31 - 4931 - 49
4141chain 'D' and (resid 50 through 62 )DD50 - 6250 - 62
4242chain 'D' and (resid 63 through 76 )DD63 - 7663 - 76
4343chain 'D' and (resid 77 through 91 )DD77 - 9177 - 91
4444chain 'D' and (resid 92 through 113 )DD92 - 11392 - 113
4545chain 'D' and (resid 114 through 150 )DD114 - 150114 - 150
4646chain 'D' and (resid 151 through 163 )DD151 - 163151 - 163
4747chain 'D' and (resid 164 through 174 )DD164 - 174164 - 174
4848chain 'D' and (resid 175 through 214 )DD175 - 214175 - 214
4949chain 'E' and (resid 19 through 51 )EE19 - 511 - 33
5050chain 'E' and (resid 52 through 109 )EE52 - 10934 - 91
5151chain 'E' and (resid 110 through 157 )EE110 - 15792 - 132
5252chain 'E' and (resid 158 through 346 )EE158 - 346133 - 321
5353chain 'E' and (resid 347 through 431 )EE347 - 431322 - 406
5454chain 'E' and (resid 432 through 612 )EE432 - 612407 - 587
5555chain 'F' and (resid 19 through 109 )FM19 - 1091 - 91
5656chain 'F' and (resid 110 through 157 )FM110 - 15792 - 135
5757chain 'F' and (resid 158 through 431 )FM158 - 431136 - 409
5858chain 'F' and (resid 432 through 614 )FM432 - 614410 - 592
5959chain 'H' and (resid 1 through 33 )HU1 - 331 - 33
6060chain 'H' and (resid 34 through 51 )HU34 - 5134 - 51
6161chain 'H' and (resid 52 through 116 )HU52 - 11652 - 116
6262chain 'H' and (resid 117 through 141 )HU117 - 141117 - 135
6363chain 'H' and (resid 142 through 197 )HU142 - 197136 - 191
6464chain 'H' and (resid 198 through 223 )HU198 - 223192 - 217
6565chain 'L' and (resid 1 through 25 )LV1 - 251 - 25
6666chain 'L' and (resid 26 through 102 )LV26 - 10226 - 102
6767chain 'L' and (resid 103 through 114 )LV103 - 114103 - 114
6868chain 'L' and (resid 115 through 129 )LV115 - 129115 - 129
6969chain 'L' and (resid 130 through 151 )LV130 - 151130 - 151
7070chain 'L' and (resid 152 through 164 )LV152 - 164152 - 164
7171chain 'L' and (resid 165 through 175 )LV165 - 175165 - 175
7272chain 'L' and (resid 176 through 215 )LV176 - 215176 - 215
7373chain 'M' and (resid 1 through 17 )MW1 - 171 - 17

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