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- PDB-6yla: Crystal structure of the SARS-CoV-2 receptor binding domain in co... -

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Basic information

Entry
Database: PDB / ID: 6yla
TitleCrystal structure of the SARS-CoV-2 receptor binding domain in complex with CR3022 Fab
Components
  • Heavy Chain
  • Light chain
  • Spike glycoproteinSpike protein
KeywordsVIRAL PROTEIN / SARS-CoV-2 Spike protein / RBD / CR3022 / complex
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / 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 / fusion of virus membrane with host plasma membrane / 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 / membrane / identical protein binding / plasma membrane
Similarity search - Function
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 ...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
MALONATE ION / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.42 Å
AuthorsHuo, J. / Zhao, Y. / Ren, J. / Zhou, D. / Ginn, H.M. / Fry, E.E. / Owens, R. / Stuart, D.I.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CitationJournal: Cell Host Microbe / Year: 2020
Title: Neutralization of SARS-CoV-2 by Destruction of the Prefusion Spike.
Authors: Jiandong Huo / Yuguang Zhao / Jingshan Ren / Daming Zhou / Helen M E Duyvesteyn / Helen M Ginn / Loic Carrique / Tomas Malinauskas / Reinis R Ruza / Pranav N M Shah / Tiong Kit Tan / Pramila ...Authors: Jiandong Huo / Yuguang Zhao / Jingshan Ren / Daming Zhou / Helen M E Duyvesteyn / Helen M Ginn / Loic Carrique / Tomas Malinauskas / Reinis R Ruza / Pranav N M Shah / Tiong Kit Tan / Pramila Rijal / Naomi Coombes / Kevin R Bewley / Julia A Tree / Julika Radecke / Neil G Paterson / Piyada Supasa / Juthathip Mongkolsapaya / Gavin R Screaton / Miles Carroll / Alain Townsend / Elizabeth E Fry / Raymond J Owens / David I Stuart /
Abstract: There are as yet no licensed therapeutics for the COVID-19 pandemic. The causal coronavirus (SARS-CoV-2) binds host cells via a trimeric spike whose receptor binding domain (RBD) recognizes ...There are as yet no licensed therapeutics for the COVID-19 pandemic. The causal coronavirus (SARS-CoV-2) binds host cells via a trimeric spike whose receptor binding domain (RBD) recognizes angiotensin-converting enzyme 2, initiating conformational changes that drive membrane fusion. We find that the monoclonal antibody CR3022 binds the RBD tightly, neutralizing SARS-CoV-2, and report the crystal structure at 2.4 Å of the Fab/RBD complex. Some crystals are suitable for screening for entry-blocking inhibitors. The highly conserved, structure-stabilizing CR3022 epitope is inaccessible in the prefusion spike, suggesting that CR3022 binding facilitates conversion to the fusion-incompetent post-fusion state. Cryogenic electron microscopy (cryo-EM) analysis confirms that incubation of spike with CR3022 Fab leads to destruction of the prefusion trimer. Presentation of this cryptic epitope in an RBD-based vaccine might advantageously focus immune responses. Binders at this epitope could be useful therapeutically, possibly in synergy with an antibody that blocks receptor attachment.
History
DepositionApr 6, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 15, 2020Provider: repository / Type: Initial release
Revision 1.1May 6, 2020Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_name_com ...entity / entity_name_com / entity_src_gen / struct_ref / struct_ref_seq / struct_ref_seq_dif
Item: _entity.pdbx_description / _entity_src_gen.gene_src_common_name ..._entity.pdbx_description / _entity_src_gen.gene_src_common_name / _entity_src_gen.pdbx_gene_src_gene / _struct_ref.db_code / _struct_ref.db_name / _struct_ref.pdbx_align_begin / _struct_ref.pdbx_db_accession / _struct_ref.pdbx_seq_one_letter_code / _struct_ref_seq.db_align_beg / _struct_ref_seq.db_align_end / _struct_ref_seq.pdbx_auth_seq_align_beg / _struct_ref_seq.pdbx_auth_seq_align_end / _struct_ref_seq.pdbx_db_accession / _struct_ref_seq.seq_align_beg / _struct_ref_seq.seq_align_end
Revision 1.2Jul 29, 2020Group: Data collection / Derived calculations / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _entity.pdbx_description ..._chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3Oct 28, 2020Group: Database references / Structure summary / Category: chem_comp / citation / citation_author
Item: _chem_comp.pdbx_synonyms / _citation.country ..._chem_comp.pdbx_synonyms / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.4Jan 24, 2024Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: Spike glycoprotein
H: Heavy Chain
L: Light chain
A: Spike glycoprotein
B: Heavy Chain
C: Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,07738
Polymers145,4996
Non-polymers3,57932
Water93752
1
E: Spike glycoprotein
H: Heavy Chain
L: Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)74,56519
Polymers72,7493
Non-polymers1,81616
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Spike glycoprotein
B: Heavy Chain
C: Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)74,51219
Polymers72,7493
Non-polymers1,76316
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)163.124, 163.124, 189.076
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number92
Space group name H-MP41212
Space group name HallP4abw2nw
Symmetry operation#1: x,y,z
#2: -y+1/2,x+1/2,z+1/4
#3: y+1/2,-x+1/2,z+3/4
#4: x+1/2,-y+1/2,-z+3/4
#5: -x+1/2,y+1/2,-z+1/4
#6: -x,-y,z+1/2
#7: y,x,-z
#8: -y,-x,-z+1/2

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Components

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Protein , 2 types, 4 molecules EAHB

#1: Protein Spike glycoprotein / Spike protein / S glycoprotein / E2 / Peplomer protein


Mass: 24003.848 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
#2: Protein Heavy Chain


Mass: 24455.520 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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Antibody / Sugars , 2 types, 5 molecules LC

#3: Antibody Light chain /


Mass: 24289.885 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#6: 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.: 3
Source method: isolated from a genetically manipulated source
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 , 5 types, 81 molecules

#4: Chemical
ChemComp-DMS / DIMETHYL SULFOXIDE / Dimethyl sulfoxide


Mass: 78.133 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#5: Chemical
ChemComp-MLI / MALONATE ION / Malonic acid


Mass: 102.046 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C3H2O4
#7: Chemical ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 / Polyethylene glycol


Mass: 238.278 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H22O6 / Comment: precipitant*YM
#8: Chemical ChemComp-PG0 / 2-(2-METHOXYETHOXY)ETHANOL / PEG 6000 / 2-(2-Methoxyethoxy)ethanol


Mass: 120.147 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C5H12O3 / Comment: inhibitor, precipitant*YM
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 52 / 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: 4.28 Å3/Da / Density % sol: 71.23 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Sodium malonate, 0.1 M Tris pH 8.0 and 30% w/v Polyethylene glycol 1,000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Apr 1, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 2.42→58.8 Å / Num. obs: 97407 / % possible obs: 100 % / Redundancy: 78.7 % / Biso Wilson estimate: 72.83 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.303 / Rpim(I) all: 0.034 / Net I/σ(I): 11.6
Reflection shellResolution: 2.42→2.46 Å / Num. unique obs: 4803 / CC1/2: 0.45

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHENIX1.17.1_3660refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6M0J, 4KMT, 5I1D, 6YM0

6m0j

4kmt

5i1d

6ym0


Resolution: 2.42→55.31 Å / SU ML: 0.5715 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.9087
RfactorNum. reflection% reflection
Rfree0.2367 4837 5.14 %
Rwork0.2127 --
obs0.2139 94154 96.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 89.23 Å2
Refinement stepCycle: LAST / Resolution: 2.42→55.31 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9947 0 87 52 10086
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00210255
X-RAY DIFFRACTIONf_angle_d0.521513909
X-RAY DIFFRACTIONf_chiral_restr0.04631525
X-RAY DIFFRACTIONf_plane_restr0.00431781
X-RAY DIFFRACTIONf_dihedral_angle_d17.76543695
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.42-2.450.5361340.524644X-RAY DIFFRACTION21.2
2.45-2.480.48131120.47272654X-RAY DIFFRACTION86.55
2.48-2.510.47961620.47282995X-RAY DIFFRACTION98.26
2.51-2.540.44661560.45412983X-RAY DIFFRACTION99.08
2.54-2.570.45441670.46043034X-RAY DIFFRACTION99.56
2.57-2.610.4151630.45353034X-RAY DIFFRACTION99.78
2.61-2.640.51421730.43653000X-RAY DIFFRACTION99.75
2.64-2.680.39941870.40893038X-RAY DIFFRACTION99.72
2.68-2.730.40921620.38383004X-RAY DIFFRACTION99.84
2.73-2.770.39981640.36343076X-RAY DIFFRACTION99.82
2.77-2.820.37781520.3433060X-RAY DIFFRACTION99.81
2.82-2.870.33761670.3263030X-RAY DIFFRACTION99.78
2.87-2.920.33151820.31543005X-RAY DIFFRACTION99.91
2.92-2.980.2931810.29833045X-RAY DIFFRACTION99.75
2.98-3.050.2991800.30123021X-RAY DIFFRACTION99.72
3.05-3.120.32411570.2873076X-RAY DIFFRACTION99.85
3.12-3.20.32961610.27643052X-RAY DIFFRACTION99.91
3.2-3.280.28721680.27233053X-RAY DIFFRACTION99.97
3.28-3.380.28351790.25143053X-RAY DIFFRACTION100
3.38-3.490.22911800.23173054X-RAY DIFFRACTION99.97
3.49-3.610.23291700.20833077X-RAY DIFFRACTION99.97
3.61-3.760.2341500.19873090X-RAY DIFFRACTION99.97
3.76-3.930.24991530.19623094X-RAY DIFFRACTION99.97
3.93-4.140.21351820.18483077X-RAY DIFFRACTION99.97
4.14-4.40.1971550.15493115X-RAY DIFFRACTION100
4.4-4.740.1591470.14343136X-RAY DIFFRACTION100
4.74-5.210.16581850.14183113X-RAY DIFFRACTION100
5.21-5.970.18831740.16133148X-RAY DIFFRACTION100
5.97-7.510.19871670.18083193X-RAY DIFFRACTION100
7.52-55.310.17541670.1633363X-RAY DIFFRACTION99.69
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)
10.5143076111421.13087323102-0.9604836893264.9933111997-4.240528454059.418709095620.07730088128150.170415423554-0.0923644422627-0.306640171870.1292228334610.2638854730080.563700704359-0.504630787835-0.207798455790.6147662862470.0235728412875-0.04051826131480.612212144850.04012611013420.617247448509-8.0313268056121.494121995526.5567069856
29.06311208456-2.57556798234-0.157368983263.97336589271.605494714711.86634535679-0.322139810831-0.395209171844-0.03546968376630.4111131366930.1017550229940.400442199113-0.3232768216450.1287117546240.2782247063840.762723827336-7.96949848874E-50.03959726689770.8021008060660.1096518138890.693548559194-1.8079491421129.603789463634.8585371332
34.26236936807-0.81232513823-0.4049992486754.89141649632-0.6055926706615.661463019490.1772759589530.09174812293620.166661518833-0.451805892677-0.2063798674710.0647454211198-0.2693978498140.297011410132-0.007785852130150.6594553243460.09561768159610.005905577849160.6114122068540.09852247698310.541414168524-3.8975631333534.396010158114.6074586009
42.74777970263-0.228615342776-0.5175418037563.76836304492-1.119455592365.796217956060.3678420647370.7430602381880.477219489541-0.714468881393-0.1304888303880.178945995646-0.543421763721-0.417406536254-0.4187706429311.081294418150.2624242609460.02792804744370.9466977314030.1784460791260.696135195754-13.529996593445.20512653053.89331587152
52.790236588670.898063825798-0.7049979511685.624764131-2.596326492367.366210674780.137010582269-0.1510236360820.06214261601160.1081545323880.0336484989012-0.0300046436665-0.2555748322470.408864499715-0.1355782973950.6394317616810.171539318956-0.08282241417670.6860163190270.06659422548680.648094028698-4.5760255594628.522208366122.4125345721
62.462166414120.03631502568731.511203038671.278056385820.6608129504312.80177684778-0.001693780644470.2816363616070.1470161731450.06437643148710.190473919945-0.232204938747-0.3355963724520.382705492444-0.1512316736880.601246002396-0.153978399870.04974494675890.6631221344740.04539517904680.57244575618520.86432086834.313112831835.603217413
73.040695936740.5328246137032.79164138560.7597237005890.8633502064232.09351330202-0.1060486138560.389743465730.1578015063340.01113752074080.202349725267-0.159655943866-0.4657806412460.481518990734-0.01843326600740.695650651236-0.1118373595080.06257016899240.7499953393620.09388726432080.65990865546325.054350213938.262949358238.1088983399
85.09124617209-0.585322187522-1.659608123612.004004173782.46639276473.13341468296-0.7079433471590.460815448711-0.8112975854910.186554208943-0.275744243347-0.4345382400991.55375948170.07924444150490.4984144047811.00687625124-0.2621328730730.03794092948980.743589272217-0.1164933309140.90247225001140.409262485736.770897255259.566112881
94.21272348478-0.609285096233-1.181545826453.938957787083.019612173687.99896504066-0.398199512948-0.00510816194315-0.7094618740761.11247448709-0.0399967745113-0.1486360438511.495335845290.2486115631510.4327737563811.01652124908-0.1846318642590.01619681109590.758779257185-0.04023594993040.92573250053441.900123531235.775393053963.0306021081
105.04798807465-0.5413341542122.060817314282.9359087235-0.8019621920276.401536306410.066136259822-0.3912586614380.3838762870490.233232676059-0.06672796170970.111766292667-0.505798327511-0.7186991192050.01144252172290.742294887293-0.04320901080630.07915730987780.669576257674-0.05526684957820.6496799469024.9875711472542.419125724350.4567249531
113.219705030970.9584292075911.399292921120.8093614144281.174884924522.018328874850.193862513241-0.5542026869140.3443718262420.068931980336-0.180969528942-0.0937784217894-0.0933118237083-0.342399713593-0.05569196568460.765442892038-0.1201937941610.04704004118970.47043827023-0.04143520649290.64802941542622.563109768244.114851465858.1616539632
128.226644726283.19748499356-3.045790469045.83338025683-1.023806985832.9294677468-0.0648117866050.1503290573590.4024368086280.799753471477-0.0858109283262-0.0642740087449-0.139739946564-0.4777757267460.1455451246560.779633062194-0.177411987701-0.08554028151710.702675382042-0.06301060006250.58517109557134.367682287151.368473128768.5337233059
135.135670976283.61583128605-1.131877724694.97463014864-0.09636898333512.65336059816-0.2085942787170.45903746949-0.2158203788530.1734157164370.2083611139720.08097232114370.0450890557509-0.4844588310.1564151128230.916654218729-0.069108789539-0.05026768543030.843454639223-0.03799842622520.71202614672631.778748248749.06913137965.9933974143
145.877661985732.28896005979-1.138369917864.129851095620.9003901966062.8584810249-0.119863028516-0.3462369971290.185788453190.3467919697160.0434835522034-0.4714677225880.1716758320460.225848510072-0.04346268845150.763849369663-0.114759018373-0.2056513026240.7128473545450.01372102013080.7217340472143.266289347454.609306888370.9621843778
150.2076485144950.756184383333-0.894028417995.45324705673-5.955359235856.933085752360.0844006771423-0.6333796034920.33580043474-0.475331308605-0.3272444830830.87906418922-0.341343886991-2.12683884297-0.6853010105260.966502645436-0.118195807188-0.1003307930271.10441248990.03311720384650.759585730668-4.4572561133320.964682044167.7400656299
164.215812308710.4944388794331.510649491741.080424932130.9741432990554.58131636682-0.022066685899-0.408464865879-0.157987835330.4969255867980.2134251921770.121619571405-0.17105686492-0.798863009224-0.153320234040.970712638631-0.291415217169-0.1061494983761.114094603780.2080873918180.550180439906-0.18051729602114.087178409774.8871624677
174.21050221646-2.574109057761.512170626881.79457670986-1.958707241745.904351987790.236072488464-0.08332703007211.037385938740.466814756604-0.737253601137-0.120693833779-0.7897591669590.4794083818180.1670368006140.764050864798-0.278664418881-0.1016258174461.100835177690.251462718980.787732253297.6219333222523.884801124464.5774928113
182.81923177210.77152287806-0.8502532214033.34977426369-0.2381145736043.85061516650.31212643256-0.255468390756-0.0983101048356-0.171485891806-0.4109284463090.1018101498310.523747202159-0.2261646546610.05117263643850.868216532089-0.230654049652-0.1452944900910.9794868717360.1586737148380.6417780025326.4699228308913.951031041258.9787126878
193.60538715975-1.199086074540.4485355903344.52111525791-0.2986736743385.20025987891-0.05090708806180.03090657753660.04116869587910.5864964900960.139625817791-0.208252230023-0.07617650403490.207698715593-0.06471351817251.00048610263-0.320498610172-0.1835168787160.9288752995030.211569417010.62683262357411.889434079512.16852475277.052756387
201.98664662793-0.8254008640990.8834930816141.75123043351-1.842755117155.81301762302-0.0954713438993-0.187998872699-0.1589541144090.4143846351470.135613829587-0.278360456150.3574364809310.203301598934-0.05248157762881.19863185665-0.306356381115-0.2162999138631.05989214640.1112781399970.67914481143312.2134074765.0001847969586.9637130387
215.40088551799-3.669716953251.394680039294.718498641820.7452565567053.944739682290.5579996731610.0952163864930.06387719805820.430177210745-0.462058089695-0.003300326486020.586878125423-0.117927379727-0.02007847976661.12188562331-0.340025091928-0.08428340814351.328091586980.05067940035610.694342149766-6.2568177689211.615440870555.9751820476
221.467906911430.0737660615156-0.3215224122741.140984007430.4323336823152.57300497770.197985870591-0.249707115052-0.2655390666130.1089875204450.0753984583742-0.2916909628630.1901771574470.327621472241-0.2367159795480.580492171767-0.143883059945-0.1750257539410.633029498690.01616935930180.76657440067929.956178430417.450943433248.1679630955
235.556258191180.894579715262.616284686494.493750600221.570368202726.71046298157-0.1381782105810.2806733757280.89732381275-0.5722582055020.125894496888-0.230419916368-1.203518191720.5723293905890.03918570752751.01286594784-0.1287408562420.07372421405020.920451884117-0.0471818486130.91791594541740.050608270319.74134945117.55549154
243.817529477660.532066787777-1.210592544433.59717026342-0.3196714765255.962241233690.08073963611560.107018392102-0.7395673464720.0881065228268-0.103545723313-0.4867878612510.493177696089-0.158247214156-0.005389142812120.553307209386-0.13080748355-0.1281533827340.559272311494-0.001220257525430.79393989671312.78705866374.9607995174641.5541753036
252.50937954081-0.572675662645-1.768727947630.3510990055870.3022651173583.534348473860.22744930050.201013921545-0.524241052971-0.103730415207-0.161346455494-0.196709779570.100936720849-0.00184650309057-0.1451922876330.669228208956-0.0705703924613-0.1002614727110.632359321401-0.05288430307550.76786742115322.70785313136.0789415363130.5238030938
263.82904785003-0.688488691814-0.01925549891753.630110167391.021145504934.509107535840.198663509535-0.07976120903540.0118957555304-0.0799014684986-0.0228943563376-0.2891930683450.2917203056920.772482424221-0.1935506898850.8412374969240.00936757985386-0.0548375486850.970472995653-0.02980467563460.60009552875738.62483831742.3937723192813.6604372686
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'E' and (resid 327 through 375 )
2X-RAY DIFFRACTION2chain 'E' and (resid 376 through 393 )
3X-RAY DIFFRACTION3chain 'E' and (resid 394 through 459 )
4X-RAY DIFFRACTION4chain 'E' and (resid 460 through 494 )
5X-RAY DIFFRACTION5chain 'E' and (resid 495 through 529 )
6X-RAY DIFFRACTION6chain 'H' and (resid 0 through 52 )
7X-RAY DIFFRACTION7chain 'H' and (resid 53 through 138 )
8X-RAY DIFFRACTION8chain 'H' and (resid 139 through 161 )
9X-RAY DIFFRACTION9chain 'H' and (resid 162 through 219 )
10X-RAY DIFFRACTION10chain 'L' and (resid 1 through 81 )
11X-RAY DIFFRACTION11chain 'L' and (resid 82 through 134 )
12X-RAY DIFFRACTION12chain 'L' and (resid 135 through 156 )
13X-RAY DIFFRACTION13chain 'L' and (resid 157 through 180 )
14X-RAY DIFFRACTION14chain 'L' and (resid 181 through 219 )
15X-RAY DIFFRACTION15chain 'A' and (resid 332 through 342 )
16X-RAY DIFFRACTION16chain 'A' and (resid 343 through 364 )
17X-RAY DIFFRACTION17chain 'A' and (resid 365 through 375 )
18X-RAY DIFFRACTION18chain 'A' and (resid 376 through 393 )
19X-RAY DIFFRACTION19chain 'A' and (resid 394 through 451 )
20X-RAY DIFFRACTION20chain 'A' and (resid 452 through 516 )
21X-RAY DIFFRACTION21chain 'A' and (resid 517 through 532 )
22X-RAY DIFFRACTION22chain 'B' and (resid 0 through 138 )
23X-RAY DIFFRACTION23chain 'B' and (resid 139 through 220 )
24X-RAY DIFFRACTION24chain 'C' and (resid 1 through 67 )
25X-RAY DIFFRACTION25chain 'C' and (resid 68 through 134 )
26X-RAY DIFFRACTION26chain 'C' and (resid 135 through 219 )

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