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- PDB-8qzr: SARS-CoV-2 delta RBD complexed with BA.4/5-9 Fab -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 8qzr
TitleSARS-CoV-2 delta RBD complexed with BA.4/5-9 Fab
Components
  • BA.4/5-9 heavy chain
  • BA.4/5-9 light chain
  • Spike protein S1
KeywordsVIRAL PROTEIN / Viral protein/immune system / SARS-CoV-2 / RBD / BA.4/5 mAbs / BA.4/5-9 mAb
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: 3.77 Å
AuthorsZhou, D. / 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: Nat Commun / Year: 2024
Title: Emerging variants develop total escape from potent monoclonal antibodies induced by BA.4/5 infection.
Authors: Liu, C. / Das, R. / Dijokaite-Guraliuc, A. / Zhou, D. / Mentzer, A.J. / Supasa, P. / Selvaraj, M. / Duyvesteyn, H.M.E. / Ritter, T.G. / Temperton, N. / Klenerman, P. / Dunachie, S.J. / ...Authors: Liu, C. / Das, R. / Dijokaite-Guraliuc, A. / Zhou, D. / Mentzer, A.J. / Supasa, P. / Selvaraj, M. / Duyvesteyn, H.M.E. / Ritter, T.G. / Temperton, N. / Klenerman, P. / Dunachie, S.J. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
History
DepositionOct 29, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 3, 2024Provider: repository / Type: Initial release
Revision 1.1May 8, 2024Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
L: BA.4/5-9 light chain
H: BA.4/5-9 heavy chain
A: BA.4/5-9 heavy chain
B: BA.4/5-9 light chain
C: Spike protein S1
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)141,51610
Polymers140,8816
Non-polymers6354
Water0
1
L: BA.4/5-9 light chain
H: BA.4/5-9 heavy chain
C: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,7585
Polymers70,4413
Non-polymers3172
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: BA.4/5-9 heavy chain
B: BA.4/5-9 light chain
E: Spike protein S1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,7585
Polymers70,4413
Non-polymers3172
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)251.576, 251.576, 251.576
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number197
Space group name H-MI23
Space group name HallI223
Symmetry operation#1: x,y,z
#2: z,x,y
#3: y,z,x
#4: -y,-z,x
#5: z,-x,-y
#6: -y,z,-x
#7: -z,-x,y
#8: -z,x,-y
#9: y,-z,-x
#10: x,-y,-z
#11: -x,y,-z
#12: -x,-y,z
#13: x+1/2,y+1/2,z+1/2
#14: z+1/2,x+1/2,y+1/2
#15: y+1/2,z+1/2,x+1/2
#16: -y+1/2,-z+1/2,x+1/2
#17: z+1/2,-x+1/2,-y+1/2
#18: -y+1/2,z+1/2,-x+1/2
#19: -z+1/2,-x+1/2,y+1/2
#20: -z+1/2,x+1/2,-y+1/2
#21: y+1/2,-z+1/2,-x+1/2
#22: x+1/2,-y+1/2,-z+1/2
#23: -x+1/2,y+1/2,-z+1/2
#24: -x+1/2,-y+1/2,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "C" and (resid 333 through 442 or resid 444 through 526 or resid 601))
d_2ens_1(chain "E" and (resid 333 through 442 or resid 444 through 601))
d_1ens_2(chain "H" and resid 2 through 120)
d_2ens_2(chain "A" and resid 2 through 120)
d_1ens_3(chain "L" and resid 1 through 108)
d_2ens_3(chain "B" and resid 1 through 108)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1THRTHRASPASPCE333 - 4427 - 116
d_12ens_1LYSLYSGLYGLYCE444 - 526118 - 200
d_13ens_1NAGNAGNAGNAGCG601
d_21ens_1THRTHRASPASPEF333 - 4427 - 116
d_22ens_1LYSLYSGLYGLYEF444 - 526118 - 200
d_23ens_1NAGNAGNAGNAGEI601
d_11ens_2VALVALSERSERHB2 - 1202 - 120
d_21ens_2VALVALSERSERAC2 - 1202 - 120
d_11ens_3GLUGLULYSLYSLA1 - 1081 - 108
d_21ens_3GLUGLULYSLYSBD1 - 1081 - 108

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.122094542505, -0.983396555094, 0.134254005971), (-0.983349844496, -0.138198359726, -0.118001257194), (0.134595713233, -0.117611346383, -0.983896115035)-160.91799507, -161.595768667, 161.564821237
2given(0.104803477815, -0.986840535645, 0.123134025543), (-0.984607698256, -0.120377465974, -0.126716006172), (0.139871053376, -0.107958431325, -0.984266765432)-162.138031118, -160.116543594, 162.924232384
3given(0.12478950723, -0.983717673484, 0.12933335904), (-0.981704261251, -0.141313070711, -0.12762193968), (0.143820451699, -0.111041230727, -0.983354220386)-159.805970868, -161.415551306, 163.265041183

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Components

#1: Antibody BA.4/5-9 light chain


Mass: 23619.143 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 BA.4/5-9 heavy chain


Mass: 23885.678 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


Mass: 22935.734 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
#5: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / 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: 4.71 Å3/Da / Density % sol: 73.88 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.1 M BIS-TRIS pH 6.5, 2% v/v Polyethylene glycol monomethyl ether 550, 1.8 M Ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97624 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jul 1, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97624 Å / Relative weight: 1
ReflectionResolution: 3.77→60 Å / Num. obs: 26729 / % possible obs: 100 % / Redundancy: 41.8 % / Biso Wilson estimate: 165.62 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.414 / Rpim(I) all: 0.065 / Net I/σ(I): 8
Reflection shellResolution: 3.77→3.84 Å / Num. unique obs: 1322 / CC1/2: 0.351 / % possible all: 100

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Processing

Software
NameVersionClassification
GDA1.20.1_4487data collection
PHENIX1.20.1_4487refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.77→59.3 Å / SU ML: 0.7085 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 36.1209
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2997 1319 4.94 %
Rwork0.2506 25375 -
obs0.2531 26694 99.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 196.35 Å2
Refinement stepCycle: LAST / Resolution: 3.77→59.3 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8665 0 38 0 8703
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0028928
X-RAY DIFFRACTIONf_angle_d0.524512133
X-RAY DIFFRACTIONf_chiral_restr0.04281311
X-RAY DIFFRACTIONf_plane_restr0.00431572
X-RAY DIFFRACTIONf_dihedral_angle_d11.37413183
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2ECX-RAY DIFFRACTIONTorsion NCS0.216400767085
ens_2d_2BHX-RAY DIFFRACTIONTorsion NCS0.437128439145
ens_3d_2ALX-RAY DIFFRACTIONTorsion NCS0.456092952279
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.77-3.930.35581450.36282771X-RAY DIFFRACTION99.66
3.93-4.10.3611450.30242824X-RAY DIFFRACTION100
4.1-4.320.36961480.29182775X-RAY DIFFRACTION100
4.32-4.590.32941620.28452775X-RAY DIFFRACTION99.97
4.59-4.940.34551530.26522810X-RAY DIFFRACTION99.83
4.95-5.440.30871190.27392842X-RAY DIFFRACTION99.97
5.44-6.230.33461400.28072843X-RAY DIFFRACTION100
6.23-7.840.29681590.24162814X-RAY DIFFRACTION99.9
7.85-59.30.23771480.19432921X-RAY DIFFRACTION99.55
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)
15.24272065835-5.96246492602-1.494572123359.53584472974-1.907727077824.30289246289-0.4928250581491.93633232089-1.6722081076-1.237704157710.8922007468662.103732978680.930185753521-1.58564457522-0.8466400065741.4670074988-0.0938107121271-0.2106916765321.976860120950.5800605416341.77639333162-129.827292841-85.203101687657.4254571898
26.17606831431-6.28976091335-0.1626687793428.128333602250.4411145674317.57648862107-0.3128489316290.3592296792910.03701389914310.436319143564-0.0649514535635-0.4036373475370.649427366743-0.0309757486360.0426935653241.22718673779-0.190172638918-0.04767166604691.475488747080.441370230592.10678911802-121.205734472-83.584921453863.2380398346
35.47158521183-3.63658529545-4.757137567995.252253880334.837654603795.02909372695-1.94811224965-1.53021674659-0.3264797195030.7250415037612.456565624793.182835675692.29552317658-2.078152315760.08112181276371.444957497970.1687562073340.1827827930431.80667083732-0.1328355502532.24329117845-129.37502093-76.452477612669.7419465411
49.18660236404-3.92880158217-0.5781079177668.30906423966-3.894939574127.73819906448-0.326347831749-0.124453588744-1.396646926980.3786235746371.369329651522.38499868479-0.242360852233-0.337589230544-0.7268896235781.16860686422-0.1087735253930.03736358227581.410398704510.2556935934811.87631424721-129.684148387-82.589966413163.9562750826
51.72753742186-1.503009813911.655475219923.92196281673-3.4844296993.08288167145-0.4947428670533.30041439062-1.196658559240.3345738357680.955750382022-2.42323008565-0.5916720724630.920580178696-0.03573130955331.27993310245-0.113253589661-0.2765323932921.64304542240.1584397514731.7756811279-113.236378955-77.249764050262.861766497
67.391584568181.898985587536.312457801641.836848650640.7786087819948.377833470321.138116023324.69751572898-5.06885740396-0.106951485453-0.519903739609-0.511909519905-0.2636147235974.28159702014-0.5066089321812.27598304717-0.288861710771-0.6382521632262.163414891430.2078400739822.43972490094-142.330663847-81.526363227650.6555775487
72.6251361097-1.035923550825.711502701435.53768922024-1.470428452667.875438869060.6610265357561.07178370748-1.36757622048-0.7168900517930.146936723948-0.1978802839591.454325477290.563402469644-0.506359618231.547645843510.2199878915880.1050266450381.990444669650.08023221239962.23329852945-140.479604103-68.853861350831.9450406773
82.85733388642-0.443334638098-2.521176014597.37189334020.05915663392592.258991316881.49666602467-3.2180568613-0.4665580451385.42303799393-1.19257336541-1.163006943090.001547657277882.32655854202-1.014280831262.22174826253-0.545042233102-0.4362441077572.16817547982-0.1865643177211.87865812268-143.842806664-73.416766195250.8195385472
93.70337071561-1.3602334607-1.017475534424.72923880813-3.333652579573.776737023190.2162048437890.271953864943-1.40072492612-0.556334458363-0.491990468903-3.164639854731.34497588443-0.8162413493930.150329794561.813988294980.306655764923-0.2342277356112.529832672790.321499635531.77540684838-138.165821473-63.686369137423.5675807246
105.885835285173.36541424732-2.896788865411.87307829666-1.617193866443.032557150852.13522833145-2.37669987412-0.115800563842-2.24216748345-1.732193104233.67128812005-0.2217959033781.63551874796-0.6034098776672.365256784560.71746910856-0.3869619716621.84921126436-0.1487296849342.42751303308-146.691552655-74.526923143927.8296917857
115.61578093965-2.447933662230.50046404857310.2066886127-1.116576330635.2684639407-0.3471508141490.1330185211940.2207713156260.07173928768180.509194959933-0.7870440449740.4231218779690.621719443155-0.08752412291541.259816885960.0442099069199-0.1424984759431.571782502810.01220090643711.76039553498-114.776335153-61.003308881362.5418620097
125.24494475959-0.909708832983.633199618651.949441802430.8200797499221.565210002720.2474848681280.1041273594840.272447257659-0.323772207275-0.187617082893-0.650774849854-0.257497124719-0.309767735458-0.408965855111.404291246940.0802475156453-0.01590233576021.731974158850.2036768796061.41557022611-126.493479995-62.058880336852.5674009836
136.78336821986-2.2173843843-0.7434924161685.34831260795-3.814934390354.163192123520.145541530694-0.209258602535-0.5104911115880.443036742719-0.944076058185-0.314084922673-0.0199830605439-0.2309053209360.6094718859271.09214949409-0.0970499964251-0.1814954605061.977973933690.2730197506451.55654259479-144.331130034-56.934427914541.7531604023
144.551237953980.1954120670052.362836362653.342349572181.247693458825.648441053910.595954021084-0.7250014298810.4731472794760.59697429843-0.2760207511280.688254060342-0.0731945385177-0.968280812486-0.3025786602691.461491992360.07151000753530.337731200671.1567367427-0.3511627380481.6168206384-105.901501092-45.842970932893.0314313998
157.36778365169-4.920357451767.852747405274.68169640679-6.934940056931.99614238812-2.305158695661.78809805576-1.73798638865-0.383720905225-7.870815319763.09155089932-1.47009002598-1.236420303613.889770158162.19358413855-0.8283575523960.7148119255923.69881101934-1.276049699723.75727427483-118.003421662-30.1757042648111.698232808
162.99027070758-1.109055587392.52008544370.389055456901-0.9874800321363.023409566911.75248954037-2.11176509999-0.851097538595-4.525254782940.896969593667-0.006592779610832.26345838409-4.41706213555-2.03887422442.9732533074-1.03760773550.1874702067623.272034856880.2964525987463.88508901826-116.326437909-15.9017783314105.019957874
171.955299462757.179222477851.970316511236.625469517345.169314576691.984388185435.07111265452-3.617343889493.021179816993.05309778405-1.130054026821.23864290847-1.46113363818-1.33428436341-2.277372013974.575306950460.4391902008371.293346154773.57253233438-0.5426460732473.20463167032-110.12723957-29.9768177486114.313403202
188.158243979-1.16911902830.6970133663894.212798975233.220617245049.28728714483-2.707871066573.00243500372-2.8948854809-3.559891301542.303532084720.5793744988441.99529210449-1.135033057670.3935356874073.31866498841-1.055740800331.024936641982.68856787399-0.8054824606184.00759939989-122.582854509-25.4136809906108.309037154
194.82723956171-2.90153685478-2.206182188376.65453237638-4.531346382528.683162902340.766961699236-1.6125314063.072409267434.35917729189-0.8823973198711.85920960003-1.693678093540.2387684172930.7372207759041.36644082245-0.01550620207250.07987116083161.390264514-0.1605204200422.00962029349-83.8523502112-30.474318709897.2100367433
208.8669969388-0.751951783660.6247826592066.233397450051.888932758455.59447270008-0.135134257004-0.01234176075241.54153951808-0.102668055613-0.2104540714910.369681150249-1.24957561770.3910888016030.763883138551.91509701757-0.4169964983530.183099413730.883275277566-0.2495440527141.60640356195-90.5426667172-37.010455282390.4196795963
213.76762002366-4.134286504375.841780065674.54691347403-6.070027377248.315654675061.614176466791.564718456240.9283421185761.18760042572-1.740225674040.787828650588-0.03515529314810.9540996913080.0935726183141.54062798004-0.3030099938330.03396852568361.61716945683-0.1518578390041.64950030653-84.1235494519-33.732821659385.5060971873
222.16344263831-1.30368304436-0.3477188199832.751543548352.445363145352.627764226911.05025017525-1.746151975142.091061628495.10024810165-1.521846132560.643830048028-5.262105938910.7945662239151.663888937483.371031674130.344658378884-0.0005717388757381.924467507530.0594260519892.96563227534-90.8935012157-20.517931049489.1390627938
236.60235376184-5.0533950173-2.590676849394.08629285332.487535733021.52427749288-0.294492454779-0.127651626262-1.00401162513.44349387269-0.8201681614391.13146915075-0.6118362910280.1899556194961.250436353941.747668633920.06335125110170.1145125541071.46101235731-0.0453976144371.48913855919-90.2123862925-43.08897994693.9996058315
246.099086996455.48834940552-0.4955699594318.47602868996-5.742333867167.771415715711.79471897193-6.479422615141.895746916143.64749381831-1.29813625305-0.1809614706850.917276615682-3.03277819549-0.2504228735732.97795504777-0.904112689150.1972272226562.45503431811-1.128476421432.26626318975-91.3766147156-17.5826621981101.206880726
257.646580300110.773756390865-6.999459429160.215634810037-0.8993297105346.631643565432.32798928661-6.247314511788.297439393110.917096448276-3.225337265271.51908461594-2.848059874394.4405688712.625521421353.673254269890.142924156358-0.7177833079182.80969510246-0.3089516650062.9587830706-96.2556436654-18.0001019649109.222144816
262.00177305973-0.9174055459475.359188069110.094697161434-0.7092259015515.015187896552.633834729941.466403572886.67686463972.33604553845-2.495082482780.913250382891-4.587957544233.44901850136-0.2565377361155.12710930126-0.3865005866810.5338000251262.28585260706-0.261625970442.84963150759-99.6515049714-15.4866503813101.626164716
279.26837251657-1.96281775581-2.723338158758.21420150916-5.225567924624.531951848830.147835696506-0.2696289610450.8168629633782.55755590566-1.543421639530.530869139676-1.900789022271.359634580931.124222265081.5780187882-0.2882540215310.2008639862761.05263521635-0.02193116543061.71777152339-108.562878205-80.167901637699.7884720946
287.23811384307-2.05809620081-2.860663242859.94036307599-5.000405347324.95333195151-0.338792266699-0.5252035413132.717866250432.50173618531-1.0626296095-0.448619959847-0.327158943936-5.02716052360.7832769205991.99069866334-0.4340763329960.2446040605822.34578330227-0.6376702696430.812649560362-106.262528841-88.9055803194102.641565417
295.21718658855-2.557896369195.485906774516.79617117077-5.82648035587.53552218845-2.41373995018-0.8488527379952.537403963443.07013134506-0.03234186423032.19554129131-2.263868277270.4069276392561.943690400471.453161517610.1043594821380.7476672768432.15691790323-0.03679753370952.46544893091-122.336736834-86.8724283365101.655657014
300.548234576241-1.85250669623.281138585928.23918506746-4.09366249797.7416098977-0.111542452772-0.2715606068970.2580309836710.4499009498570.3717247315651.144024508440.148987760313-1.481512992170.05228828731521.275674623970.1327849481930.1900580916741.49199702935-0.233962760621.61191810363-114.524186335-87.060392680590.2117085527
316.924148576280.660406605367-7.094006668475.238274426941.912359610967.805913545040.990951692614-0.9531043949511.7413555553-0.4122035642440.790968003472-1.71828477251-0.8939188159570.78926975342-1.979875058091.256741420680.09380000982190.3116637291811.232803901040.1705815576071.59606020762-108.625596906-70.924711721182.7605948796
324.114130910150.776339229822-4.463833549384.53732839646-0.8065975420694.600282561460.707552118822-1.11109484882.01946583768-1.79135564288-0.8723476911162.662871794212.316233753412.067018383880.5040944169211.190384624150.01402458407680.05299704433721.270928163870.2224155036631.52223981543-101.861403079-85.02045371582.4006956627
337.707388750154.08023604785-4.792840609154.05653859966-3.859381577946.334032519740.2743633440310.225608013501-0.885955572554-1.26542828646-1.647364231760.07630418517-1.685402314314.598488764172.106715498321.641308558850.3391321111630.522009935511.894919441430.06615825907641.08097359931-96.2406728975-72.660259089968.5110580942
346.92547200731-2.18125080685-0.2790503721682.84933776388-4.134344589766.716375748631.69750144560.9981820079710.9699810154931.76663226614-0.05897896248340.502295749204-0.755403644365-0.848043354336-1.557845300521.29632505983-0.1368813235170.02356682646811.03998617418-0.2356558608321.91904556029-108.963677446-68.172754979477.8877729338
354.16180322595-4.79841844689-0.3464355131459.12692644093-0.293751308995.740539078352.85572133007-0.725548563376-1.12367004546-4.51812473331-2.78486538758-0.6381103069381.1376783175-0.3360744237730.2955614942681.21705784-0.55317540509-0.2668118508971.415116645340.08134369086811.86123060932-111.497171277-95.431880285397.1239115432
367.10544068137-4.72961174761-1.812036867273.042738550061.702075977612.19276899709-0.8804907421761.402150727420.732003827511-0.4892903559120.02096379269961.47965080493-0.452760041293-0.2360196915850.8700338743251.44754972858-0.273161175331-0.06124502637761.270579446710.08753509438441.79677643895-81.9807257993-55.49095212358.1856430064
372.350426700164.3699665508-5.360219144034.606542153681.981416326497.709863618010.1527526207721.749016580070.980966212826-0.8260707676510.5766853893143.09163190485-0.447473866661-1.44952658678-0.3072882406621.71515312559-0.155457380172-0.1366274300481.871984102290.3293517505211.5813175633-74.6639043026-49.174487700756.0276230798
385.32560070545-2.59754293886-1.154456936021.04878921701-0.9027064513127.206315750460.2331309895970.1241796082880.4996505867010.165047030676-0.4340940943280.556156156706-1.09194785206-0.01424959640090.3535070733131.322723948120.0123358899507-0.04200256964881.22906954215-0.1021620055061.64789523907-77.1574686086-47.611458131967.6221542231
395.324175144420.6109010157451.107335298725.1520221702-5.243535863215.222666978680.7890532992390.639391087546-1.395637072350.920447917930.8503155102760.652247414292-0.5574278769621.09110185538-1.395659169091.33685091745-0.114707525010.01024076332021.534773821260.1235828459771.93139131613-93.3552718375-54.729582655673.8375463782
402.419521181941.6790926982-4.077765857282.44468101708-2.531498651686.82660798875-0.643078019773-2.381699366210.437180269954-0.4819291530740.716556257351-0.6807570400251.007261544743.447176294440.1951173014931.13004232459-0.2777512429460.1798669632511.92177260169-0.1155047734921.7759533917-78.6140244815-59.421919964876.8446293338
417.203201383215.13104738291-4.03141133375.64783958079-5.168814806474.863869854821.80582510298-0.2003419224690.259353026006-3.13882528112-1.32002916074-0.409931415514-0.8576900168870.1246804273351.993751108051.78963767270.1399393113840.1046817264391.723082038180.3277866333090.833339554921-92.1049690972-64.980352718789.8196278672
429.17624731002-4.51258105004-2.507896021162.69697413888-1.207328449666.41152052261.52739500715-0.5811598930680.8243958730390.6591905846140.5606933691471.5222854722-0.8448950804760.135550665491-2.172277119681.02803923432-0.201749370920.01434518119381.06483503022-0.04186517380932.20453184435-96.7469937092-54.233103877778.2773941326
431.95802200171-2.35109563434-3.010681355760.4892658531452.687403894862.89616147795-0.879200162948-2.459742892420.7196006066390.00560119188920.999817870535-1.01377331070.06988583149980.254918418081-0.09102325892011.56156522925-0.1287618144640.01785896278960.67296651929-0.2079940548961.8947526548-67.6346293541-50.217996570362.2028355445
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'L' and (resid 1 through 18 )LA1 - 181 - 18
22chain 'L' and (resid 19 through 38 )LA19 - 3819 - 38
33chain 'L' and (resid 39 through 61 )LA39 - 6139 - 61
44chain 'L' and (resid 62 through 90 )LA62 - 9062 - 90
55chain 'L' and (resid 91 through 102 )LA91 - 10291 - 102
66chain 'L' and (resid 103 through 114 )LA103 - 114103 - 114
77chain 'L' and (resid 115 through 164 )LA115 - 164115 - 164
88chain 'L' and (resid 165 through 175 )LA165 - 175165 - 175
99chain 'L' and (resid 176 through 191 )LA176 - 191176 - 191
1010chain 'L' and (resid 192 through 215 )LA192 - 215192 - 215
1111chain 'H' and (resid 2 through 83 )HB2 - 831 - 82
1212chain 'H' and (resid 84 through 141 )HB84 - 14183 - 137
1313chain 'H' and (resid 142 through 223 )HB142 - 223138 - 219
1414chain 'A' and (resid 2 through 123 )AC2 - 1231 - 122
1515chain 'A' and (resid 124 through 156 )AC124 - 156123 - 132
1616chain 'A' and (resid 157 through 172 )AC157 - 172133 - 142
1717chain 'A' and (resid 173 through 182 )AC173 - 182143 - 152
1818chain 'A' and (resid 183 through 216 )AC183 - 216153 - 165
1919chain 'B' and (resid 1 through 25 )BD1 - 251 - 25
2020chain 'B' and (resid 26 through 48 )BD26 - 4826 - 48
2121chain 'B' and (resid 49 through 75 )BD49 - 7549 - 75
2222chain 'B' and (resid 76 through 83 )BD76 - 8376 - 83
2323chain 'B' and (resid 84 through 102 )BD84 - 10284 - 102
2424chain 'B' and (resid 103 through 138 )BD103 - 138103 - 112
2525chain 'B' and (resid 139 through 165 )BD139 - 165113 - 122
2626chain 'B' and (resid 166 through 175 )BD166 - 175123 - 132
2727chain 'C' and (resid 333 through 353 )CE333 - 3531 - 21
2828chain 'C' and (resid 354 through 364 )CE354 - 36422 - 32
2929chain 'C' and (resid 365 through 375 )CE365 - 37533 - 43
3030chain 'C' and (resid 376 through 442 )CE376 - 44244 - 110
3131chain 'C' and (resid 443 through 459 )CE443 - 459111 - 127
3232chain 'C' and (resid 460 through 469 )CE460 - 469128 - 137
3333chain 'C' and (resid 470 through 479 )CE470 - 479138 - 147
3434chain 'C' and (resid 480 through 506 )CE480 - 506148 - 174
3535chain 'C' and (resid 507 through 526 )CE507 - 526175 - 194
3636chain 'E' and (resid 333 through 353 )EI333 - 3531 - 21
3737chain 'E' and (resid 354 through 375 )EI354 - 37522 - 43
3838chain 'E' and (resid 376 through 442 )EI376 - 44244 - 110
3939chain 'E' and (resid 443 through 459 )EI443 - 459111 - 127
4040chain 'E' and (resid 460 through 469 )EI460 - 469128 - 137
4141chain 'E' and (resid 470 through 479 )EI470 - 479138 - 147
4242chain 'E' and (resid 480 through 506 )EI480 - 506148 - 174
4343chain 'E' and (resid 507 through 526 )EI507 - 526175 - 194

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