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- PDB-7ps0: Crystal structure of the receptor binding domain of SARS-CoV-2 be... -

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Basic information

Entry
Database: PDB / ID: 7ps0
TitleCrystal structure of the receptor binding domain of SARS-CoV-2 beta variant spike glycoprotein in complex with beta-24 Fabs
Components
  • Beta-24 heavy chain
  • Beta-24 light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 alpha variant / beta variant / gamma variant / delta variant / B.1.1.7 / B.1.351 / P.1 / B.1.617.2 / antibody / receptor-binding-domain / spike / neutralisation / 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 / 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
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.92 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/ N00065X/1 United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 United Kingdom
CitationJournal: Cell Host Microbe / Year: 2022
Title: The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James ...Authors: Chang Liu / Daming Zhou / Rungtiwa Nutalai / Helen M E Duyvesteyn / Aekkachai Tuekprakhon / Helen M Ginn / Wanwisa Dejnirattisai / Piyada Supasa / Alexander J Mentzer / Beibei Wang / James Brett Case / Yuguang Zhao / Donal T Skelly / Rita E Chen / Sile Ann Johnson / Thomas G Ritter / Chris Mason / Tariq Malik / Nigel Temperton / Neil G Paterson / Mark A Williams / David R Hall / Daniel K Clare / Andrew Howe / Philip J R Goulder / Elizabeth E Fry / Michael S Diamond / Juthathip Mongkolsapaya / Jingshan Ren / David I Stuart / Gavin R Screaton /
Abstract: Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape ...Alpha-B.1.1.7, Beta-B.1.351, Gamma-P.1, and Delta-B.1.617.2 variants of SARS-CoV-2 express multiple mutations in the spike protein (S). These may alter the antigenic structure of S, causing escape from natural or vaccine-induced immunity. Beta is particularly difficult to neutralize using serum induced by early pandemic SARS-CoV-2 strains and is most antigenically separated from Delta. To understand this, we generated 674 mAbs from Beta-infected individuals and performed a detailed structure-function analysis of the 27 most potent mAbs: one binding the spike N-terminal domain (NTD), the rest the receptor-binding domain (RBD). Two of these RBD-binding mAbs recognize a neutralizing epitope conserved between SARS-CoV-1 and -2, while 18 target mutated residues in Beta: K417N, E484K, and N501Y. There is a major response to N501Y, including a public IgVH4-39 sequence, with E484K and K417N also targeted. Recognition of these key residues underscores why serum from Beta cases poorly neutralizes early pandemic and Delta viruses.
History
DepositionSep 22, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 15, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 22, 2021Group: Database references / Source and taxonomy / Structure summary
Category: entity / entity_src_gen ...entity / 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.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_db_accession
Revision 1.2Dec 29, 2021Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3Jan 26, 2022Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.year
Revision 1.4Jan 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
E: Spike protein S1
H: Beta-24 heavy chain
L: Beta-24 light chain
A: Spike protein S1
B: Beta-24 heavy chain
C: Beta-24 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)142,66714
Polymers141,6486
Non-polymers1,0198
Water0
1
E: Spike protein S1
H: Beta-24 heavy chain
L: Beta-24 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,3337
Polymers70,8243
Non-polymers5094
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Spike protein S1
B: Beta-24 heavy chain
C: Beta-24 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,3337
Polymers70,8243
Non-polymers5094
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)81.820, 110.830, 85.359
Angle α, β, γ (deg.)90.000, 102.747, 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 336 through 359 or resid 361 through 385 or resid 387 through 601))
d_2ens_1(chain "E" and (resid 336 through 359 or resid 361...
d_1ens_2chain "B"
d_2ens_2(chain "H" and (resid 1 through 223 or (resid 224...
d_1ens_3(chain "C" and resid 3 through 213)
d_2ens_3(chain "L" and resid 3 through 213)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1CYSSERK1 - 24
d_12ens_1CYSTHRK26 - 50
d_13ens_1LEULEUK52 - 183
d_14ens_1NAGNAGL
d_21ens_1CYSSERA4 - 27
d_22ens_1CYSTHRA29 - 53
d_23ens_1LEULEUA55 - 186
d_24ens_1NAGNAGB
d_11ens_2GLNLYSM1 - 219
d_21ens_2GLNLYSC1 - 219
d_11ens_3GLUTHRN3 - 213
d_21ens_3GLUTHRD3 - 213

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.214057901641, -0.076659511277, 0.973808263508), (-0.0367431699846, -0.995578393659, -0.0864499944364), (0.976129681039, -0.0542861069644, 0.210294708412)-11.238655067, -35.2877268463, 74.4799349136
2given(-0.235988767113, -0.0950273514173, 0.967098290909), (0.0558283270626, -0.994889188616, -0.0841350121692), (0.970150761322, 0.0341365618937, 0.24008789109)-12.6720322269, -31.7230286626, 75.8044857529
3given(-0.263353867416, -0.0985247325669, 0.95965494715), (0.0273495895261, -0.995133731511, -0.0946617999117), (0.964311537041, 0.00131661778792, 0.264766927783)-14.3658097705, -33.4314626173, 76.2700705764

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Components

#1: Protein Spike protein S1


Mass: 23646.551 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: Antibody Beta-24 heavy chain


Mass: 24294.291 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: Antibody Beta-24 light chain


Mass: 22883.215 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: 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
#5: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
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: 2.8 Å3/Da / Density % sol: 56.07 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.2 M Ammonium sulfate, 0.1 M Tris pH 7.5 and 20% (w/v) PEG 5000 MME.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97626 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: May 19, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97626 Å / Relative weight: 1
ReflectionResolution: 2.92→67 Å / Num. obs: 32399 / % possible obs: 99.7 % / Redundancy: 20.9 % / Biso Wilson estimate: 67.16 Å2 / CC1/2: 0.988 / Rmerge(I) obs: 0.482 / Rpim(I) all: 0.108 / Net I/σ(I): 4.8
Reflection shellResolution: 2.92→2.97 Å / Mean I/σ(I) obs: 0.6 / Num. unique obs: 1476 / CC1/2: 0.467 / % possible all: 93.1

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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: 7PRY

7pry


Resolution: 2.92→65.25 Å / SU ML: 0.4821 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.5168
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2705 1496 4.62 %
Rwork0.2221 30862 -
obs0.2243 32358 99.59 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 75.25 Å2
Refinement stepCycle: LAST / Resolution: 2.92→65.25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9487 0 58 0 9545
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00199793
X-RAY DIFFRACTIONf_angle_d0.523413371
X-RAY DIFFRACTIONf_chiral_restr0.04321489
X-RAY DIFFRACTIONf_plane_restr0.00421701
X-RAY DIFFRACTIONf_dihedral_angle_d12.22283447
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2EX-RAY DIFFRACTIONTorsion NCS0.687543908282
ens_2d_2HX-RAY DIFFRACTIONTorsion NCS0.593237354122
ens_3d_2LX-RAY DIFFRACTIONTorsion NCS0.627649917283
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.92-3.010.37671420.34572638X-RAY DIFFRACTION96.13
3.01-3.120.3441250.32832839X-RAY DIFFRACTION99.93
3.12-3.240.34471390.31522796X-RAY DIFFRACTION99.93
3.24-3.390.36271300.30432805X-RAY DIFFRACTION99.93
3.39-3.570.30551460.25852810X-RAY DIFFRACTION99.93
3.57-3.790.29581190.23142806X-RAY DIFFRACTION99.93
3.79-4.090.23171350.21632857X-RAY DIFFRACTION100
4.09-4.50.24171500.18222783X-RAY DIFFRACTION100
4.5-5.150.22651470.16492801X-RAY DIFFRACTION100
5.15-6.480.22571370.1912824X-RAY DIFFRACTION99.9
6.48-65.250.26041260.19782903X-RAY DIFFRACTION99.77
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)
12.21776275525-3.600722759291.780417806468.25662847922-0.7292035819212.68491134689-0.00237459590941-1.19027650059-1.063517992670.3305052938310.6054924931521.00169069458-0.0996021372927-0.108345504878-0.6029287752450.566798046178-0.217679122939-0.1169435025261.2193713650.4512610357510.886246573903-17.9434109814-39.617369470351.212467126
28.66797532762-5.029412658684.106946114398.56266038246-1.432878168756.883238651320.0510851670586-1.65749429661-2.915512457560.6847866988771.923672148510.4695104518791.29066850496-0.0485183596468-0.9373426926131.224325667720.133314455479-0.2796852693431.169159440650.2911056264851.4287012979-11.5600849485-43.620530942857.5335546985
33.89508984741-3.902280982484.886596077387.45686648826-3.105515557327.150004002010.05554185015021.09522604844-1.11501804949-0.569291884252-0.0677732174384-0.3557561348690.6421061394991.01432200981-0.5107996349370.5405528514190.0453763371968-0.0454317615251.23457976421-0.04237592489421.05769309143-2.70747552508-41.533797229146.5315874285
44.1101438381-1.23996585121-0.4492868689882.975172960051.482761637412.027411607150.072209545287-0.7509922655580.1182083280180.280069932219-0.0857170111266-0.481058818275-0.15063603690.431242651412-0.03376709183680.565856721088-0.148867423129-0.0944728333450.7613053953180.09502048945270.552272601608-16.0017564715-23.532881891250.462369985
52.12038108773-1.31311612635-1.17314882212.740562554170.4233088393241.959379355710.533711637398-0.250709058820.357689951908-0.24626229435-0.12841762131-0.247649117932-0.8404523559680.0654967840502-0.1970606577350.38891918542-0.162331062417-0.03244307756120.6603790611650.1076522545540.625568578492-25.7247023298-16.147844502345.856796889
65.49057682082-1.740811760561.163802181334.93096854133-0.6945594812953.58321578836-0.434113049105-1.85767501449-1.265863435741.137480165870.453283537463-0.4342324394270.9819282422391.891327789670.334022948993-0.894471081853-0.2402276117050.01926669700851.31810778250.3810226176211.00266682717-6.78241954502-39.214641708155.3067789373
77.51898020355-0.3827461490261.451909145944.008110849130.004079896894753.529689976440.09399834164280.386329798237-0.3856361903660.0255467970415-0.0339097675638-0.2243364082840.4573523463930.24368035549-0.06802121727780.4113457495010.04144062834890.0154806924520.373147150806-0.01068725014260.3411811727-39.6343021616-22.3292367821.7528517131
82.532497652470.4768928587-1.236431559471.92080992008-0.9287413388993.903318638290.1112284765420.391906006068-0.235904927984-0.361532908861-0.349387067201-0.0246067265482-0.3594957624540.02204937549460.1557606705690.5657200476730.0103977755739-0.06116496155470.591296766182-0.05980196696980.491530910083-52.0201937025-6.222776876-2.05512213871
93.98172130319-0.89335887731-0.4625713294758.10668991598-2.936832206585.060290307080.113321580168-0.35689618437-0.01735664990490.0986801957197-0.121295523991.096408469790.318707884781-0.1479575193690.09119413464060.5713002223880.02629830103890.04011039030060.539502365191-0.03303059308970.404326454664-38.57199803122.3049171588631.9360197669
102.88257840721-3.557009389661.925223629387.68431175746-0.6591810547752.22060237484-0.503384240658-1.502901271330.2554835690670.6560871179980.6281943164620.0487557897441-0.350134291504-0.0607837971199-0.005460606584270.592539346850.00413472444025-0.01358816514051.03438575388-0.08688362809140.618906775897-30.0692405414-10.266406297141.3550208263
116.73830818783-2.607677606910.8357602167519.20171634874-1.776069558341.508004609460.391446263031.51681434001-0.653163354066-0.591590544011-0.1468090881630.6674916557590.0138346989109-1.477644441770.02575700537630.403893410550.02336806446570.05374846948550.627228738665-0.003260312982870.49051443352-35.2867398036-5.5071748379921.3566686563
124.68494439233-2.989172788652.083546213199.4487321411-0.5714198262640.9313045324920.09804619452910.5077897108-0.23766817290.431420250043-0.45674111124-0.5099205975660.4688049824010.9702585021370.2134441371090.3110580627390.0152158077831-0.07079955828250.370102414495-0.09264358445180.509917569668-25.6292916891-3.0912106747328.5082880258
132.85962247706-1.340883983580.4173667556229.35991485924-1.92757290591.69189728975-0.0256332787696-0.137107397078-0.2147186294010.333800255207-0.2299698932860.4332590601130.03925448373860.5919746308090.01821208693050.412187679170.03171266318430.05361231498630.548077973104-0.08195680594330.365264558801-36.7451648727-2.7141234213128.0514658951
142.05719722172-1.172848231752.380841331360.746580213814-0.7219573535485.76108910544-0.5611377116610.7178607441450.0381552823467-0.1752902278780.1630942875810.0580466279637-1.109348173040.6890090589580.3848509279950.4461443690130.05139261107610.05397579001240.6509079780490.1141792266950.573591066249-51.919189138911.42206553144.6533691081
155.295522603771.223142684753.368683513164.428559227361.725790392476.700277795620.2291929486540.434538575105-0.13149903628-0.0270869962127-0.3070693976490.405753488476-0.110177309002-0.4117551258380.2182911887040.5223986284140.05808389656920.01974940645060.6007162562930.019599454460.35463464122-61.29117172214.726121335082.82114942426
166.49753404565-0.665812390373-1.010085170416.50113351932-1.875119720396.57911016951-1.0497378318-0.4630898944221.8016697476-0.237126205915-0.1135692373941.43762300534-1.85488230704-0.8922378923620.6204856759080.581904731240.118285761665-0.0939454340210.546309509612-0.06872613077440.648517195337-63.043896679113.69566778290.226887765936
178.03621521197-4.71778745945-0.07744773291833.099732395080.7528837164541.881511160280.357392729739-0.4523415592410.7309032766970.3439302531050.421430255326-0.14003202039-0.2560156882440.0971480701867-0.1594972339861.19970348808-0.5847372601910.3680049498581.63791675982-0.06010582482650.625270061733-19.26962999095.38376821618-9.44953639776
183.636607887553.322644184513.927081587055.392176367044.604237205344.669404374230.00768097997242-1.763728381290.9009313883550.815921359835-0.4492241849860.358434454098-1.3151586331-0.9387122269950.6230827791971.29839728643-0.05835486858260.1199798755731.06750627936-0.1672762975660.849673914876-28.89919908617.409498243482.81963851072
193.66614077423-1.79496348357-1.409290162863.166713510391.702706456632.912268901890.191549154156-0.574100355568-0.08280654629940.364431965504-0.237763999331-0.193946743750.1714143196980.8291754630710.03996152225210.608417318088-0.250166960911-0.08730288455350.9061007856170.1518271141570.519741036235-21.9904019105-11.9675558453-12.5292801023
204.235834168030.8781034840230.8471326366843.731132070092.101273321665.302650925610.457669271984-0.678704800793-0.543296931374-0.1482817518560.0439316188768-0.244350971339-0.9277794325651.07846440269-0.2344196693690.732907767516-0.2003773242980.1297092924140.5671548556430.005963537687390.532154064775-29.1373331065-3.48444493957-11.6791332987
211.49163517108-0.2258108440231.325940857721.724111077730.04331040685828.70346238606-0.0309037341507-0.22517391893-0.1282070688170.203536538255-0.04472179101150.0130174577642-0.768278943761-0.5807616619210.07189189017450.321352082047-0.01143982083920.05495621863550.406695268217-0.01976000747270.508042208392-45.4793389992-8.48663115705-39.8153494527
224.988065096652.98475727511-1.072072230732.4985121807-0.6782736060232.35494750748-0.04523875425940.113927497119-0.165998484744-0.331749475441-0.1866918810850.03685749442770.0383246232929-0.1133039890660.1208448746440.4555726359610.0540217653338-0.04601868763020.395392466617-0.00142681701410.474778180884-64.775898184-24.3329958468-58.7916350465
233.316289447511.944195480941.054775140227.680752856141.142668975856.060181894180.2089935452220.0284480269328-0.438522587606-0.315212226008-0.104362707431-0.4281409011390.490441145425-0.140845133561-0.1012907950970.4145319654490.0398228109878-0.004316505789890.433182059070.008450089032160.416727615218-39.4283384912-28.3711727985-34.2695550916
244.05609714894-0.4505760009083.790991078543.64989196251-1.105507284669.44183410125-0.07871853157270.1635831910550.290488603896-0.008849214931580.13201747638-0.199463039164-0.05171293231030.140349612802-0.06754206018380.4334408322990.0365452804945-0.031921573590.773138549583-0.08144480057350.603932489953-57.8521076769-36.4895864675-67.4791138863
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'E' and (resid 333 through 353 )EA333 - 3531 - 21
22chain 'E' and (resid 354 through 364 )EA354 - 36422 - 32
33chain 'E' and (resid 365 through 393 )EA365 - 39333 - 61
44chain 'E' and (resid 394 through 479 )EA394 - 47962 - 147
55chain 'E' and (resid 480 through 506 )EA480 - 506148 - 174
66chain 'E' and (resid 507 through 527 )EA507 - 527175 - 195
77chain 'H' and (resid 1 through 116 )HC1 - 1161 - 116
88chain 'H' and (resid 117 through 225 )HC117 - 225117 - 220
99chain 'L' and (resid 1 through 23 )LD1 - 231 - 23
1010chain 'L' and (resid 24 through 35 )LD24 - 3524 - 35
1111chain 'L' and (resid 36 through 50 )LD36 - 5036 - 50
1212chain 'L' and (resid 51 through 71 )LD51 - 7151 - 71
1313chain 'L' and (resid 72 through 109 )LD72 - 10972 - 109
1414chain 'L' and (resid 110 through 125 )LD110 - 125110 - 125
1515chain 'L' and (resid 126 through 191 )LD126 - 191126 - 191
1616chain 'L' and (resid 192 through 213 )LD192 - 213192 - 213
1717chain 'A' and (resid 336 through 362 )AK336 - 3621 - 27
1818chain 'A' and (resid 363 through 393 )AK363 - 39328 - 58
1919chain 'A' and (resid 394 through 494 )AK394 - 49459 - 159
2020chain 'A' and (resid 495 through 518 )AK495 - 518160 - 183
2121chain 'B' and (resid 1 through 116 )BM1 - 1161 - 116
2222chain 'B' and (resid 117 through 224 )BM117 - 224117 - 219
2323chain 'C' and (resid 1 through 109 )CN1 - 1091 - 109
2424chain 'C' and (resid 110 through 214 )CN110 - 214110 - 214

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