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- PDB-7zf9: SARS-CoV-2 Omicron BA.2 RBD in complex with COVOX-150 Fab (P21) -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7zf9
TitleSARS-CoV-2 Omicron BA.2 RBD in complex with COVOX-150 Fab (P21)
Components
  • COVOX-150 heavy chain
  • COVOX-150 light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 / Omicron / BA.1 / BA.2 / RBD / antibody / Fab / COVOX-150 / VIRAL PROTEIN/IMMUNE SYSTEM
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 / entry receptor-mediated virion attachment to host cell ...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 / entry receptor-mediated virion attachment to host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / 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
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.25 Å
AuthorsZhou, D. / Huo, J. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 United Kingdom
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CitationJournal: Cell / Year: 2022
Title: Potent cross-reactive antibodies following Omicron breakthrough in vaccinees.
Authors: Rungtiwa Nutalai / Daming Zhou / Aekkachai Tuekprakhon / Helen M Ginn / Piyada Supasa / Chang Liu / Jiandong Huo / Alexander J Mentzer / Helen M E Duyvesteyn / Aiste Dijokaite-Guraliuc / ...Authors: Rungtiwa Nutalai / Daming Zhou / Aekkachai Tuekprakhon / Helen M Ginn / Piyada Supasa / Chang Liu / Jiandong Huo / Alexander J Mentzer / Helen M E Duyvesteyn / Aiste Dijokaite-Guraliuc / Donal Skelly / Thomas G Ritter / Ali Amini / Sagida Bibi / Sandra Adele / Sile Ann Johnson / Bede Constantinides / Hermione Webster / Nigel Temperton / Paul Klenerman / Eleanor Barnes / Susanna J Dunachie / Derrick Crook / Andrew J Pollard / Teresa Lambe / Philip Goulder / / Neil G Paterson / Mark A Williams / David R Hall / Juthathip Mongkolsapaya / Elizabeth E Fry / Wanwisa Dejnirattisai / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Highly transmissible Omicron variants of SARS-CoV-2 currently dominate globally. Here, we compare neutralization of Omicron BA.1, BA.1.1, and BA.2. BA.2 RBD has slightly higher ACE2 affinity than BA. ...Highly transmissible Omicron variants of SARS-CoV-2 currently dominate globally. Here, we compare neutralization of Omicron BA.1, BA.1.1, and BA.2. BA.2 RBD has slightly higher ACE2 affinity than BA.1 and slightly reduced neutralization by vaccine serum, possibly associated with its increased transmissibility. Neutralization differences between sub-lineages for mAbs (including therapeutics) mostly arise from variation in residues bordering the ACE2 binding site; however, more distant mutations S371F (BA.2) and R346K (BA.1.1) markedly reduce neutralization by therapeutic antibody Vir-S309. In-depth structure-and-function analyses of 27 potent RBD-binding mAbs isolated from vaccinated volunteers following breakthrough Omicron-BA.1 infection reveals that they are focused in two main clusters within the RBD, with potent right-shoulder antibodies showing increased prevalence. Selection and somatic maturation have optimized antibody potency in less-mutated epitopes and recovered potency in highly mutated epitopes. All 27 mAbs potently neutralize early pandemic strains, and many show broad reactivity with variants of concern.
History
DepositionApr 1, 2022Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 1, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 15, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jun 22, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Jan 31, 2024Group: 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
H: COVOX-150 heavy chain
L: COVOX-150 light chain
E: Spike protein S1
A: COVOX-150 heavy chain
B: COVOX-150 light chain
C: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)140,2458
Polymers139,8036
Non-polymers4422
Water0
1
H: COVOX-150 heavy chain
L: COVOX-150 light chain
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,1234
Polymers69,9013
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: COVOX-150 heavy chain
B: COVOX-150 light chain
C: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,1234
Polymers69,9013
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)89.967, 83.885, 110.704
Angle α, β, γ (deg.)90.000, 101.971, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 1 through 130 or resid 132 or resid 138 through 220))
d_2ens_1(chain "H" and (resid 1 through 130 or resid 132 or resid 138 through 220))
d_1ens_2chain "B"
d_2ens_2chain "L"
d_1ens_3(chain "C" and (resid 333 through 368 or resid 370...
d_2ens_3(chain "E" and (resid 333 through 368 or resid 370...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLNPROE1 - 130
d_12ens_1SERSERE132
d_13ens_1GLYCYSE134 - 216
d_21ens_1GLNPROA1 - 130
d_22ens_1SERSERA132
d_23ens_1GLYCYSA138 - 220
d_11ens_2GLUGLUF1 - 215
d_21ens_2GLUGLUB1 - 215
d_11ens_3THRLEUG1 - 36
d_12ens_3ASNPROG38 - 41
d_13ens_3PHELYSG43 - 195
d_14ens_3NAGNAGH
d_21ens_3THRLEUC1 - 36
d_22ens_3ASNPROC38 - 41
d_23ens_3PHELYSC43 - 195
d_24ens_3NAGNAGD

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.921645042851, 0.0453972656819, -0.385369307621), (0.045288159019, -0.998930064837, -0.00936526656358), (-0.385382144942, -0.00882121498128, -0.922714900999)-38.037215117, 6.6390322602, 34.5488589072
2given(0.920981318381, 0.0376266667501, -0.387785565929), (0.0374787371472, -0.999265823303, -0.00794724107834), (-0.387799890995, -0.00721445272913, -0.921715355311)-37.9401191568, 7.32521849414, 34.8199130423
3given(0.924509981329, 0.0362322541429, -0.379431836016), (0.032229285533, -0.99933763177, -0.0168988426217), (-0.379792795583, 0.00339433169337, -0.925065354954)-38.1332777492, 7.90139990877, 34.0138410701

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Components

#1: Antibody COVOX-150 heavy chain


Mass: 23415.322 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 COVOX-150 light chain


Mass: 23456.035 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Protein Spike protein S1 / SARS-CoV-2 Omicron BA.2 Spike protein


Mass: 23030.000 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
#4: 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.: 2 / 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
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: 2.92 Å3/Da / Density % sol: 57.92 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M Sodium acetate trihydrate pH 4.5 and 30% (w/v) PEG 1500

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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: Jan 31, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9762 Å / Relative weight: 1
ReflectionResolution: 3.25→67 Å / Num. obs: 25693 / % possible obs: 99.9 % / Redundancy: 14.2 % / Biso Wilson estimate: 87.8 Å2 / CC1/2: 0.971 / Rmerge(I) obs: 0.629 / Rpim(I) all: 0.173 / Net I/σ(I): 3.2
Reflection shellResolution: 3.25→3.3 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 1215 / CC1/2: 0.428

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Processing

Software
NameVersionClassification
GDA1.19_4092data collection
PHENIX1.19_4092refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BEI

7bei


Resolution: 3.25→62.27 Å / SU ML: 0.5915 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.4515
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2648 1205 4.7 %
Rwork0.2215 24438 -
obs0.2235 25643 99.75 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 94.33 Å2
Refinement stepCycle: LAST / Resolution: 3.25→62.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9611 0 28 0 9639
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0029874
X-RAY DIFFRACTIONf_angle_d0.50213438
X-RAY DIFFRACTIONf_chiral_restr0.04311500
X-RAY DIFFRACTIONf_plane_restr0.00541725
X-RAY DIFFRACTIONf_dihedral_angle_d10.93473510
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2HX-RAY DIFFRACTIONTorsion NCS0.308943755799
ens_2d_2LX-RAY DIFFRACTIONTorsion NCS0.335946563156
ens_3d_2EX-RAY DIFFRACTIONTorsion NCS0.499780582906
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.25-3.380.36931460.3512605X-RAY DIFFRACTION98.43
3.38-3.530.33111310.30152725X-RAY DIFFRACTION99.93
3.53-3.720.31481350.27712702X-RAY DIFFRACTION99.89
3.72-3.950.28751400.26192706X-RAY DIFFRACTION99.93
3.95-4.250.30481300.23662714X-RAY DIFFRACTION100
4.25-4.680.23261320.18462701X-RAY DIFFRACTION100
4.68-5.360.23451440.18472723X-RAY DIFFRACTION99.97
5.36-6.750.24431330.21062742X-RAY DIFFRACTION99.97
6.75-62.270.22071140.18122820X-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)
14.326755107312.355614624380.3869593691814.302372451481.825109268923.16819146668-0.0658023116561-0.3086174337170.1444565632570.213946687945-0.006865279062230.1981012719470.106181839485-0.2419748096010.07935955127420.635472715378-0.0445040750317-0.0497062151940.7079278343610.01552847016150.64448743083151.7827117547-6.727521485632.56180515164
23.437604329924.04995878534-0.3952300507974.2126710811-0.4856605452971.57165466979-0.106918436647-0.666132837591-0.7416094905820.351740404712-0.7280595721570.410630533652-0.12618016341-1.21485993171-0.6494733341870.5656466619420.0305088830827-0.05572932989561.028654370820.05177996433580.64019444744954.91443254527.1476005409635.804117814
37.05679913320.946247898501-0.1755228498995.242285996121.970900623982.14399307756-0.52602204009-0.0749618156738-0.5516020317180.4506521860910.225771711241-0.1462779275630.70090644117-0.4190287803090.350871726860.755167182194-0.115285076825-0.05290731427650.7514839071050.08318532360710.65560970848350.86442173282.2904637270735.7195558756
43.743279398790.939332035641.067194671777.16250475295-1.473591886032.32252247287-0.679046905933-1.58234432845-0.979077586361.007179745120.6505469552050.01710897258020.5074167607441.829494027950.3026324966070.8368739103960.100028068417-0.1008478046261.059933779160.1746247415040.71007682529856.24757586950.21408603729643.7688825745
52.496183317640.7879302043161.160786419853.76167420821-0.8885264082395.177276479440.372300627519-0.9322915548290.5584971375780.376889424817-0.2100899589620.741736259591-0.887980071391-0.346272238142-0.262457841220.8659521707080.0291234493161-0.04369730773240.738886023585-0.1523476397110.97716849664529.39263170944.969340442712.1586458173
62.462156191550.581455203546-0.1253710455373.18410852156-1.50349327153.48002805431-0.252812342488-0.5515123010131.15478172367-0.174583274404-0.09296025409190.7671397819420.111501806754-0.511092074489-0.2413774100640.5660418279330.02363440657390.1176085545410.941506328706-0.1136560066020.91484878255531.23699963512.233047589783.05560276747
73.001828794450.3587231268740.4986845481914.29232960924-0.9305554575745.35986111137-0.275822525140.877459008331-0.2878382377090.1836448037860.2839977151380.5429121780651.33261839947-0.507756281358-0.1887916962130.623776286657-0.1119003521440.009155710380691.08241162165-0.2083001901720.89573595661131.469048341-9.354773540817.96598494883
84.085189210121.41031787417-0.8119936343011.902909472050.5267728363752.89597135150.940435501927-0.642155027061-0.1585182445420.865931839404-0.6813890828280.03258470444930.303479673216-0.299284037327-0.2084309294260.858748172341-0.202919676447-0.09638323806541.27711024062-0.3171954533070.94847374565627.5114901931-2.0283258196910.0939097913
93.50086888317-0.3991444801043.582145776280.78385122146-0.03459121111343.802270193860.1608358624560.985842564251.057641678670.01033036537940.251691467929-0.440384652847-0.181082245237-0.50985715272-0.01451669642720.949736538593-0.123948918309-0.06396826839590.953322784552-0.0257946286990.84340885079539.18502905393.17873306894-0.746990154771
101.027197666070.5976713139370.7827859766470.6909476345560.3119173631910.648675861476-0.8442338727470.908624553147-0.5211408961690.407654186075-0.423490599351-0.09344086599980.405172095395-2.109069169951.055567712520.933006985642-0.352993095130.1972986327541.53375425763-0.3458729806850.80376414474328.6605860764.5266229514428.7694621664
116.14235987802-0.379081702438-0.408590402264.334047315191.546915273465.378145407650.158364870243-1.37417200858-0.355456604738-0.3343241324570.491866367112-0.1913155213440.3209986125140.843171892877-0.8756338116410.6755238693680.0823509252127-0.1417576021850.615769721905-0.04823533916890.8505191011754.453542578813.958995560141.3313334795
123.879060743550.6316982041180.6682629434373.837456448070.6776973751095.60156814266-0.3038757831410.458387840873-0.193687508916-0.216829353850.2414505620990.0929454314716-0.970424801045-0.547163306430.101390693170.7014781837580.069055019452-0.08561602148570.9838760571590.1147492867880.5289288083942.628634499616.803474080132.8773338205
135.214237800891.86210714092-0.8520751810933.06740420462.897459152694.25046277851-0.2287628581020.3428997939540.3452959480010.4694773796820.211635622981.25954908176-0.390717754156-0.9699293993830.06104597237281.07098083706-0.08638581599960.3245422102541.03665118110.1922961853670.87943912179840.31102496565.9694092502629.5844926974
147.40129270377-0.0511047346806-0.1246163167026.636347808761.210295876574.87012236785-0.348243118104-0.8208704988570.935876351727-0.3719804579780.298734673073-0.559608797232-0.9458254200750.3215252384340.03045761682150.686168378117-0.108467075865-0.03569924963130.718465995972-0.01026196208520.5950667667750.537633508621.26109290235.7915552657
154.779352581544.935902304194.626001036395.139356202614.832787544234.46241154991-0.120941828839-0.7794543670373.03308769693-0.10351160419-0.877473768931.14068086349-0.917576536285-0.1695717760011.033174328310.812200680583-0.0516005194822-0.06070335243681.17318590498-0.01144898057060.89562716650640.653819940720.976139531140.7147508071
167.331985502973.1742629047-5.118289760812.63101778354-0.9910780361374.288902575780.12908136805-0.1128392078220.619398171313-0.201203475912-0.2564821001670.770435885418-0.234082302308-0.08822435498070.2584188545441.183018364950.231192742394-0.1576769485840.8900294942810.03546069904030.66477805652234.78117785642.56675650272-36.4459484332
171.54063939710.926912036879-0.2585248010424.38100563568-1.541919182444.225645326630.2816023411230.2096679396250.0161142176256-0.208553547706-0.196079381837-0.03555955021280.1472173234360.130458383651-0.07255623336960.5582434854310.044982959681-0.03587897653480.7800784427710.04561709597020.63234003218438.7540281588-4.15786579441-23.5618823506
182.442858371783.024066804631.318054548494.128521048550.0682279832447.93192756389-0.1544520218281.013370003890.01538289622-1.116371970580.0475844439090.432032400855-0.5754224896380.139506290843-0.0672859995130.571236888256-0.0230996729032-0.09844405307820.6742778680140.1555202326950.72970433952396.215144343820.4736490025-13.4414222503
192.260145927171.149444516441.094939060713.601084750341.629381933396.65040628632-0.1820539369980.1889338421360.0976867186927-0.059223015540.221276517770.0956808091763-0.1248049583120.473312848241-0.120639571640.4592580570630.1138679507870.03612786003360.687833618129-0.004439449145270.64027543163396.015855031317.9433091282-2.40488966233
202.0640850839-1.58725904615-2.219588234010.839617035412.02508955057.32040700039-0.2142488797330.2207841859250.229592292410.1607523913940.3305953496620.01188026564930.7105228826580.168969300361-0.1947633320810.801973358395-0.0405511983198-0.1125266594930.584629089242-0.06139274686610.82796024467790.59013847616.0978915776-6.21192384273
216.90884973142-4.03921647770.5055816062934.60160512995-0.5399887903757.90985997408-0.4290577312431.907579540040.523490289264-0.5650832580740.2135298805220.7157026004-1.056744686590.963727589353-0.03798023173010.8187213240280.05038783873940.0400570034010.5652104250710.1018625026290.66245553445988.30534448494.58584240083-36.2957333001
228.515755931690.9165390281160.4934068413912.296933191.151646193422.49495321702-1.046086951581.044664269061.61653995243-0.5415349512230.494419168829-0.42319957169-1.01695837276-0.9067124552850.2919068905250.7060586705480.0214303180725-0.06301887683470.8226613173550.01254600818790.66272053342583.74120577519.78529181075-36.4043151902
237.42956768459-1.26071567675-2.09635465593.938192753052.00219359093.60732562728-0.4852955710760.08958884136550.538725121514-0.9718263349930.05789309145650.490714537773-0.504363461902-0.03868565019760.4182054562660.7564585653340.0880707842329-0.06012204099080.7154289188470.2567674252220.68941937339979.33531049237.19742580624-34.4737342681
243.74344135529-3.72247335333-2.283710804126.22425108672-0.8805509347055.478634291110.39317660626-0.236442017218-0.611118322626-1.38238638984-0.0568971091993-0.454030263834-0.386315940021-1.19386394871-0.212130835540.564245970474-0.353731599281-0.08007836335591.005872750510.3911240116231.1876390264482.150565103213.2159019977-42.9155525521
256.576403338591.777652893711.467101171993.153837901674.048847614675.23007918286-0.2395126248541.165340387970.028079401789-0.5188049632550.271674166437-0.3885136501840.341006910475-0.6444665954260.2912418841581.330116921860.0534143652008-0.001400715372451.118533620680.234835231260.62351951743884.06794528557.50979594912-47.0104461925
262.325554932151.05189564682.959866247173.27755616496-1.389981913646.82198355054-0.2415603393970.520188387825-0.631770297788-0.2808270584970.4482901259730.165590121312-0.2599598703830.251066690234-0.3559785907370.534960075150.1908764285430.07112779050510.612794796666-0.1724609776651.1024290289170.62283670055.12988661819-5.31875974725
274.02067603892.88798819962-0.7022032619326.314354225961.136521673362.171570432870.2992634162560.390200500413-0.02780904383520.0481826322656-0.4024137482520.00327176368299-0.0777639362555-0.5033342288330.2200191014540.463294468648-0.04962237223850.1146362339150.721967625682-0.04237579097030.66908312129674.732794698613.75493227960.232703192808
285.804397397261.594907303771.07244090333.762290925151.160927443162.765065507120.1243989514520.5773033491870.688121662793-0.307156196287-0.001893721361470.2118952912740.0506583199707-0.10165259838-0.1540123376680.7811804430040.04227213653440.01595558321920.8698083993150.01454802209030.65321672203569.51981728911.9754639143-2.54168379459
290.939451661759-1.929812450712.671700811844.34310645749-5.125571964488.502898109070.001240846033870.3201758495720.6245085142290.12956366682-0.968051697866-0.3339744083652.09817670610.2935550391930.6124644991860.662940263240.03136861905870.06543055385380.4900908169310.002565447842350.93608451600884.84931492177.3875252492.92043320402
304.13570799190.1941799735372.132296459674.061518391552.853114208637.0615458418-0.09312186781970.7007913091191.29480543979-0.00822456888734-0.26079410185-0.27525070041.048064621870.2069029147270.6517412382860.8897516324870.151630579274-0.1220155741450.647487764873-0.02932427462820.7977283918163.56062298095.40863814031-20.2848253221
315.34120270603-0.355219142035-0.5998914623993.977459050173.130402480152.35776288054-0.219830537649-0.172478773419-0.396252142548-0.1324572583690.06062559028390.2421786423470.144283089646-0.0991865073222-0.3288736582670.8442742183190.0673099526876-0.07154567948190.7516861919090.168119181970.67391813366477.9087785253-1.87746165789-35.1299004538
324.40018356351-1.322323945710.1943756857657.272828045882.75652895962.412077374950.571024294406-0.910579555887-1.668896924410.5571387249550.4273221559260.7522255499451.129112291620.491125894194-0.290536079731.050195200660.216295886772-0.2773643259641.059249785910.2139405941470.89560928584577.9947472365-14.2840393606-30.2859558125
333.55286920485-4.43422521105-0.8839093748096.688356870473.647167430424.144704341250.589489476034-1.64294916933-0.380341161102-1.329986030380.5059361729040.480622919560.2890896441-0.197766486327-0.9610195395870.9160332886980.0320331378443-0.1266161407480.775051479040.1237108831780.92324484380774.03296831684.32399822323-25.5432825135
348.3538949157-0.260356938793-1.342553399834.31785332669-0.2246470496142.321049143080.390982771202-0.24028515103-0.676357978402-0.455061458236-0.395705601460.02496059771060.00356319517406-0.479338368825-0.04665346554770.7306827830650.0179406757886-0.08202481397390.9017932985790.08242446731280.51836461205177.5287240932-10.6654116723-35.5509359562
357.81023598515-1.51851350458-2.476948226478.48758243665-4.121021502055.65351558606-0.241036716831-0.837739755692-0.3484532934960.9350029336340.04831077996570.4978439015-0.1312305345981.052395936750.1474708400611.08409973156-0.103496371066-0.180484130990.837299126933-0.009853332879980.74689628993490.265326373512.046025818537.8543545494
364.06629590625-3.863735285740.5909773315333.67422332097-0.6907645048636.30102478059-0.805147639058-0.184309818681-0.5323891587581.093998009170.372237015070.508577090624-0.06609859955410.04768868091240.4554128206721.22509430226-0.02019692162520.08811729231161.024352711280.09893090669830.863793082856100.6675852593.8809909987137.1734640951
373.93444245868-2.303116312321.572786841064.535673084050.5558275886235.637631084660.1205909454230.264655422159-0.2654148558420.0730738863231-0.366597075472-0.42571794232-0.1345911839960.03953615508490.1489567383170.744361094332-0.1552366199830.05809256858950.8693876370190.07488874038360.55848773882394.512041623610.343989988124.6526107213
380.946809366085-1.54154357220.3464347381582.53334790672-0.2203618409364.713980825880.0657785984933-0.155976348594-0.1065966148360.128847897282-0.1000132058710.156131699935-0.32022662886-0.0496022482193-0.02527044446750.579847871818-0.0510271618827-0.05132107975340.578888106084-0.01200854767710.65222028035386.415350438519.689337559719.4895885553
399.46991426235-8.972538272542.908768960068.52255629904-2.643279243668.108726573870.540558336647-1.17871260872-1.551330617251.33972118193-2.192748818170.159723548329-0.8370785950392.468729845721.565821207011.30272745894-0.156695558374-0.1116569627911.331304238550.4792827715271.61130966445110.45226404512.464750222343.3541756229
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'H' and (resid 1 through 113 )HA1 - 1131 - 113
22chain 'H' and (resid 114 through 138 )HA114 - 138114 - 138
33chain 'H' and (resid 139 through 192 )HA139 - 192139 - 192
44chain 'H' and (resid 193 through 220 )HA193 - 220193 - 220
55chain 'L' and (resid 1 through 18 )LB1 - 181 - 18
66chain 'L' and (resid 19 through 38 )LB19 - 3819 - 38
77chain 'L' and (resid 39 through 61 )LB39 - 6139 - 61
88chain 'L' and (resid 62 through 89 )LB62 - 8962 - 89
99chain 'L' and (resid 90 through 104 )LB90 - 10490 - 104
1010chain 'L' and (resid 105 through 115 )LB105 - 115105 - 115
1111chain 'L' and (resid 116 through 130 )LB116 - 130116 - 130
1212chain 'L' and (resid 131 through 157 )LB131 - 157131 - 157
1313chain 'L' and (resid 158 through 176 )LB158 - 176158 - 176
1414chain 'L' and (resid 177 through 200 )LB177 - 200177 - 200
1515chain 'L' and (resid 201 through 215 )LB201 - 215201 - 215
1616chain 'E' and (resid 333 through 379 )EC333 - 3791 - 47
1717chain 'E' and (resid 380 through 527 )EC380 - 52748 - 195
1818chain 'A' and (resid 1 through 17 )AE1 - 171 - 17
1919chain 'A' and (resid 18 through 82 )AE18 - 8218 - 82
2020chain 'A' and (resid 83 through 113 )AE83 - 11383 - 113
2121chain 'A' and (resid 114 through 138 )AE114 - 138114 - 134
2222chain 'A' and (resid 139 through 161 )AE139 - 161135 - 157
2323chain 'A' and (resid 162 through 192 )AE162 - 192158 - 188
2424chain 'A' and (resid 193 through 207 )AE193 - 207189 - 203
2525chain 'A' and (resid 208 through 220 )AE208 - 220204 - 216
2626chain 'B' and (resid 1 through 18 )BF1 - 181 - 18
2727chain 'B' and (resid 19 through 61 )BF19 - 6119 - 61
2828chain 'B' and (resid 62 through 89 )BF62 - 8962 - 89
2929chain 'B' and (resid 90 through 104 )BF90 - 10490 - 104
3030chain 'B' and (resid 105 through 115 )BF105 - 115105 - 115
3131chain 'B' and (resid 116 through 146 )BF116 - 146116 - 146
3232chain 'B' and (resid 147 through 157 )BF147 - 157147 - 157
3333chain 'B' and (resid 158 through 176 )BF158 - 176158 - 176
3434chain 'B' and (resid 177 through 215 )BF177 - 215177 - 215
3535chain 'C' and (resid 333 through 353 )CG333 - 3531 - 21
3636chain 'C' and (resid 354 through 393 )CG354 - 39322 - 61
3737chain 'C' and (resid 394 through 442 )CG394 - 44262 - 110
3838chain 'C' and (resid 443 through 516 )CG443 - 516111 - 184
3939chain 'C' and (resid 517 through 527 )CG517 - 527185 - 195

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