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- PDB-8gb5: Crystal structure of SARS-CoV-2 receptor binding domain in comple... -

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Basic information

Entry
Database: PDB / ID: 8gb5
TitleCrystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody 25F9
Components
  • 25F9 Heavy chain
  • 25F9 Light chain
  • Spike protein S1
KeywordsIMMUNE SYSTEM / COVID-19 / SARS-CoV-2 / antibody / spike / receptor binding domain
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / host cell surface / Virion Assembly and Release / host extracellular space / symbiont-mediated-mediated suppression 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 / host cell surface / Virion Assembly and Release / host extracellular space / symbiont-mediated-mediated suppression of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell / membrane fusion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / Attachment and Entry / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / host cell surface receptor binding / symbiont-mediated suppression of host innate immune response / receptor ligand activity / endocytosis involved in viral entry into host cell / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / identical protein binding / membrane / 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 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal / Spike glycoprotein, betacoronavirus / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus ...Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal / Spike glycoprotein, betacoronavirus / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / 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 1 (HR1) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Biological speciesSevere acute respiratory syndrome coronavirus 2
Macaca mulatta (Rhesus monkey)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.35 Å
AuthorsYuan, M. / Zhu, X. / Wilson, I.A.
Funding support United States, 4items
OrganizationGrant numberCountry
Bill & Melinda Gates FoundationINV-018675 United States
Bill & Melinda Gates FoundationINV-004923 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI167966 United States
Bill & Melinda Gates FoundationINV-010680 United States
CitationJournal: Sci Transl Med / Year: 2023
Title: Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine.
Authors: Feng, Y. / Yuan, M. / Powers, J.M. / Hu, M. / Munt, J.E. / Arunachalam, P.S. / Leist, S.R. / Bellusci, L. / Kim, J. / Sprouse, K.R. / Adams, L.E. / Sundaramurthy, S. / Zhu, X. / Shirreff, L. ...Authors: Feng, Y. / Yuan, M. / Powers, J.M. / Hu, M. / Munt, J.E. / Arunachalam, P.S. / Leist, S.R. / Bellusci, L. / Kim, J. / Sprouse, K.R. / Adams, L.E. / Sundaramurthy, S. / Zhu, X. / Shirreff, L.M. / Mallory, M.L. / Scobey, T.D. / Moreno, A. / O'Hagan, D.T. / Kleanthous, H. / Villinger, F.J. / Veesler, D. / King, N.P. / Suthar, M.S. / Khurana, S. / Baric, R.S. / Wilson, I.A. / Pulendran, B.
History
DepositionFeb 24, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 24, 2023Provider: repository / Type: Initial release
Revision 1.1Dec 25, 2024Group: Advisory / Data collection ...Advisory / Data collection / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature / pdbx_validate_close_contact / struct_conn
Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Spike protein S1
B: 25F9 Heavy chain
C: 25F9 Light chain
D: Spike protein S1
E: 25F9 Light chain
F: 25F9 Heavy chain
G: Spike protein S1
H: 25F9 Light chain
I: 25F9 Heavy chain
J: Spike protein S1
K: 25F9 Light chain
L: 25F9 Heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)286,98428
Polymers282,67212
Non-polymers4,31316
Water1,09961
1
A: Spike protein S1
B: 25F9 Heavy chain
C: 25F9 Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,5146
Polymers70,6683
Non-polymers8463
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5920 Å2
ΔGint-38 kcal/mol
Surface area30090 Å2
MethodPISA
2
D: Spike protein S1
E: 25F9 Light chain
F: 25F9 Heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)72,0308
Polymers70,6683
Non-polymers1,3625
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6480 Å2
ΔGint-56 kcal/mol
Surface area30260 Å2
MethodPISA
3
G: Spike protein S1
H: 25F9 Light chain
I: 25F9 Heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,6606
Polymers70,6683
Non-polymers9923
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6390 Å2
ΔGint-22 kcal/mol
Surface area30280 Å2
MethodPISA
4
J: Spike protein S1
K: 25F9 Light chain
L: 25F9 Heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,7818
Polymers70,6683
Non-polymers1,1135
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6360 Å2
ΔGint-41 kcal/mol
Surface area30250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)92.485, 105.824, 118.179
Angle α, β, γ (deg.)83.08, 67.47, 64.04
Int Tables number1
Space group name H-MP1

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Components

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Protein , 1 types, 4 molecules ADGJ

#1: Protein
Spike protein S1


Mass: 23104.867 Da / Num. of mol.: 4 / Fragment: Receptor binding domain, UNP residues 333-530
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P0DTC2

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Antibody , 2 types, 8 molecules BFILCEHK

#2: Antibody
25F9 Heavy chain


Mass: 24788.910 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Macaca mulatta (Rhesus monkey) / Production host: Mus musculus (house mouse)
#3: Antibody
25F9 Light chain


Mass: 22774.121 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Macaca mulatta (Rhesus monkey) / Production host: Mus musculus (house mouse)

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Sugars , 3 types, 4 molecules

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


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#6: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}LINUCSPDB-CARE

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Non-polymers , 4 types, 73 molecules

#7: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO4
#8: Chemical ChemComp-BCN / BICINE


Mass: 163.172 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H13NO4 / Comment: pH buffer*YM
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 61 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.39 Å3/Da / Density % sol: 63.75 %
Crystal growTemperature: 298.15 K / Method: vapor diffusion, sitting drop
Details: 1.6 M ammonium sulfate, 0.1 M bicine pH 9, and 15% glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Sep 1, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 3.05→50 Å / Num. obs: 128807 / % possible obs: 91.5 % / Redundancy: 1.5 % / Rmerge(I) obs: 0.867 / Χ2: 0.389 / Net I/σ(I): 1.3 / Num. measured all: 187691
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsΧ2Diffraction-ID% possible all
3.05-3.11.41.26263070.522188.5
3.1-3.161.41.17260990.477187.1
3.16-3.221.41.00263470.529189.9
3.22-3.291.50.91964910.543191.8
3.29-3.361.50.81864220.582192
3.36-3.431.50.66265220.609192.4
3.43-3.521.50.60865090.71192.1
3.52-3.621.50.53364230.742191.7
3.62-3.721.40.49763280.814190
3.72-3.841.50.42265100.868193.1
3.84-3.981.50.41265300.904192.9
3.98-4.141.50.36464141.006191.4
4.14-4.331.40.30964221.154191.3
4.33-4.561.50.26166481.349193.9
4.56-4.841.50.2465231.306193.1
4.84-5.211.40.25864031.222190.9
5.21-5.741.50.23864661.049192.1
5.74-6.571.40.2464091.043191
6.57-8.271.50.265221192.9
8.27-501.50.13765121.708192.6

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Processing

Software
NameVersionClassification
HKL-2000data reduction
PHENIX1.19.2refinement
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.35→47.49 Å / SU ML: 0.52 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 39.21 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3196 2519 4.79 %
Rwork0.2748 --
obs0.277 52629 98.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.35→47.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19402 0 277 61 19740
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00220191
X-RAY DIFFRACTIONf_angle_d0.55527514
X-RAY DIFFRACTIONf_dihedral_angle_d5.6952911
X-RAY DIFFRACTIONf_chiral_restr0.0443085
X-RAY DIFFRACTIONf_plane_restr0.0043506
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.35-3.410.39421450.34052810X-RAY DIFFRACTION98
3.41-3.480.33441080.31562763X-RAY DIFFRACTION98
3.48-3.560.32291210.3012789X-RAY DIFFRACTION98
3.56-3.640.33151330.29372791X-RAY DIFFRACTION98
3.64-3.730.32911560.2982761X-RAY DIFFRACTION98
3.73-3.830.35541720.29152772X-RAY DIFFRACTION99
3.83-3.950.2936980.28092782X-RAY DIFFRACTION98
3.95-4.070.32981270.26132812X-RAY DIFFRACTION99
4.07-4.220.29811470.25572816X-RAY DIFFRACTION99
4.22-4.390.2981130.24412817X-RAY DIFFRACTION99
4.39-4.590.29891110.24372800X-RAY DIFFRACTION99
4.59-4.830.26591490.24192756X-RAY DIFFRACTION98
4.83-5.130.28081590.25282772X-RAY DIFFRACTION99
5.13-5.530.32941810.26152745X-RAY DIFFRACTION99
5.53-6.080.32581550.27752769X-RAY DIFFRACTION99
6.08-6.960.35251340.28512820X-RAY DIFFRACTION99
6.96-8.760.31771320.27582799X-RAY DIFFRACTION99
8.76-47.490.32741780.28022736X-RAY DIFFRACTION99
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)
12.5407-3.2903-1.18096.51220.3961.1022-0.1274-0.67330.31030.66580.2403-0.7474-1.02020.19730.10170.910.1059-0.190.44270.05610.619418.896460.1288-10.3432
21.44-0.5297-0.6414.207-0.54841.21540.0827-0.6868-0.5727-0.07540.20910.199-0.30750.0547-0.24721.19950.0367-0.06910.68470.27720.83114.186447.9607-12.5681
31.00530.48130.16691.4804-0.30471.282-0.1138-0.33290.14920.4522-0.23020.2547-0.1582-0.3188-0.78310.32090.1196-0.029-0.1339-0.24460.290920.217140.6702-8.0493
41.4118-1.1216-0.41491.1278-0.08241.0661-0.5507-0.2412-0.2282-0.1274-0.3298-0.11070.009-0.52520.05120.87870.0138-0.17280.3872-0.14871.318-7.280954.9256-32.6373
50.595-0.22440.00110.778-0.95911.34460.46920.30250.088-0.023-0.06450.3806-0.4083-0.27510.14080.7390.3637-0.04850.954-0.44111.8244-6.014856.6573-36.0311
60.6410.6494-0.91881.1027-0.57411.61780.05420.88890.45020.05640.5006-0.48910.64960.0662-0.1470.63380.07430.33540.99220.08171.1308-9.688458.3079-73.4402
70.75591.0142-0.34641.4514-0.57630.27580.32850.480.747-0.56960.4849-0.2904-0.5675-0.0348-0.31740.67010.04330.40051.470.40351.1405-11.22560.7769-80.655
80.8997-0.3168-0.79240.10220.28041.00930.001-0.29020.15730.17670.0320.4516-0.09210.15290.0140.12320.38670.0454-0.0616-0.42990.42646.09538.9897-42.3148
93.9284-0.53861.67234.57920.34787.0384-0.71561.3904-0.0891-0.43390.20270.95720.5951-0.80540.42011.0896-0.46350.25821.3606-0.03981.01012.556232.6057-48.3966
101.42990.90080.53951.94080.11580.22940.41390.35310.0026-0.0499-0.4270.60540.13160.3908-0.07470.84510.0670.25120.846-0.15421.45632.301754.0954-61.6571
110.5782-0.0437-0.12810.15550.050.37630.09180.1520.0179-0.04030.0496-0.0462-0.17610.07880.63760.5140.20660.5061.0704-0.00371.068510.277457.8079-70.5511
121.3399-0.142-0.13171.9232-0.1830.92770.08420.48410.2745-0.2083-0.0039-0.1678-0.09060.12210.46520.50910.2923-0.10231.01640.43231.033219.035728.345-88.699
131.09560.2891-0.05150.92870.25971.14160.15560.21180.0519-0.27910.19360.1781-0.1268-0.07640.497-0.1958-0.4630.0010.01880.17730.17872.333920.7464-89.1997
140.01210.01170.03790.01380.04230.12590.12670.13290.1238-0.0599-0.0050.1552-0.1707-0.0940.0980.56310.55970.08630.7053-0.12151.18577.197414.3006-53.8854
150.7988-0.2991-0.22570.5445-0.080.8890.50470.22940.2027-0.05440.41950.3292-0.1347-0.08944.3902-1.00680.06730.2593-0.4342-0.1021-0.243717.247513.2009-42.5769
160.030.053-0.14440.8051-0.48190.71450.04770.0026-0.0648-0.123-0.09370.0348-0.13380.0905-0.03290.36630.311-0.05420.3880.07070.001529.84084.8682-66.7315
170.63930.5225-0.29820.5059-0.53932.11660.0809-0.0604-0.02870.281-0.0596-0.1875-0.01540.21160.21880.2450.1347-0.04240.32110.00410.015625.281814.6129-67.4594
180.18420.301-0.0181.06160.0180.86840.1564-0.0360.15420.11970.01650.0078-0.2743-0.05930.39620.14090.02550.15580.01090.02250.197532.415917.0147-66.2691
191.1797-0.13420.71080.4653-0.73921.43660.22380.0029-0.5568-0.2545-0.2631-0.10650.05960.12270.0150.32470.1142-0.01730.35470.26620.793135.666510.3425-64.6089
200.73090.0956-0.20780.2886-0.12880.8281-0.0533-0.48790.24570.2747-0.0332-0.1106-0.18250.1272-0.43180.50890.0109-0.19480.0856-0.20930.070425.46369.7705-53.5896
210.2780.1297-0.24160.11420.05680.6811-0.1954-0.0461-0.18830.17460.20230.15980.24960.17020.15620.19310.24220.23190.38720.1469-0.098733.26096.6873-24.5085
221.1066-0.76140.59411.5832-0.8471.3397-0.04940.14460.22470.44110.2172-0.0213-0.3465-0.5936-0.19911.36980.1990.01511.3711-0.17770.435340.218211.4874-18.5025
231.80840.48550.61781.83951.20952.50730.2427-0.36090.56750.18210.3407-0.28220.08910.2052-0.57780.7011-0.25640.46380.8839-0.18521.3415-6.118711.6449-11.751
241.38510.06140.35740.0174-0.08710.78330.03820.15410.0668-0.0869-0.0681-0.0592-0.1176-0.12510.10260.13220.08780.07040.5811-0.24170.6632-13.06146.9644-10.3748
250.7219-0.68090.15550.6552-0.07280.6784-0.02730.12810.1564-0.0857-0.1831-0.26010.22970.02370.16890.27370.02220.18140.636-0.46070.7902-5.6826-4.667-12.7646
264.3466-0.99342.44111.955-0.21061.4851-0.04280.3644-0.04540.4504-0.091-0.22590.05050.64620.36991.1170.00730.34711.42690.05461.29611.2697-17.4438-3.4487
271.58070.61440.35290.5403-0.07470.45010.14420.2727-0.37610.153-0.0844-0.235-0.57270.19921.24640.98010.02030.48970.96710.27660.9398-7.50224.7549-13.0179
280.22220.23270.29421.23660.50852.2922-0.11640.4037-0.1356-0.26910.3115-0.58740.03780.03380.35951.0847-0.14670.4180.72960.22151.2021-17.0245-8.5764-42.2585
290.8481-0.1929-0.35431.35120.68581.7358-0.298-0.01360.3210.25530.4626-0.1143-0.02920.0634-0.04060.017-0.07380.06920.23120.00180.1238-20.29141.4113-57.8438
301.8158-0.2356-0.89650.38390.52822.33550.1472-0.1140.19820.07380.1743-0.037-0.46320.01630.10760.26530.01570.22470.2605-0.01350.0477-21.978210.122-65.0993
310.7371-0.4703-0.69851.8334-0.86562.71360.1138-0.01980.0543-1.0693-0.20350.54270.64960.64080.30010.7222-0.1426-0.15370.4489-0.12860.8164-12.72710.2252-70.1799
321.6369-0.74830.98410.70920.1975.23010.0812-0.09710.21610.5620.38490.5016-0.051-0.45450.68610.63990.08050.38760.87030.0380.604-30.44197.3485-32.5693
330.49880.12690.03150.8180.65630.5304-0.0681-0.3173-0.12220.0031-0.2723-0.06830.20050.2195-0.71770.5778-0.18370.17230.39230.3263-0.0541-29.17049.0631-35.972
340.0436-0.0362-0.03370.02230.0050.05870.5435-0.3293-0.1302-0.1387-0.01810.1699-0.2042-0.3693-0.12770.9798-0.0117-0.25130.7487-0.17930.9392-31.955112.4188-74.6316
352.3385-0.3710.52330.91950.40582.3336-0.12660.2976-0.753-0.0363-0.13920.27080.1068-0.4740.10980.8262-0.0657-0.21730.2611-0.10620.6199-34.316711.4724-77.5814
360.30230.4866-0.40411.9322-0.34230.8246-0.0066-0.18880.1117-0.07850.0402-0.54820.12380.277-0.44891.0138-0.46720.40130.6656-0.30750.6953-4.1949-19.1957-88.8358
370.3750.51330.4822.11490.29261.2809-0.5923-0.0784-0.723-0.2607-0.6980.87910.7237-0.3091.18331.31870.23720.29351.1472-0.06231.3032-14.7085-28.0448-87.5719
380.70920.51290.83661.8563-0.15931.7553-0.40490.07960.3631-0.3612-0.26770.03260.0998-0.09330.08220.99130.20780.30221.1272-0.09411.5835-24.4667-26.064-90.3838
392.43042.5195-1.963.1804-1.70362.4073-0.3404-0.1489-0.5982-0.05760.0137-0.7880.57830.3010.62640.8591-0.29870.23080.7574-0.00220.8228-13.8216-37.1998-55.131
401.114-0.92040.06561.7702-0.6111.4278-0.75640.0642-0.2307-0.045-0.0764-0.7980.2886-0.04610.08651.1122-0.02970.33870.786-0.01971.3006-8.7415-36.3311-45.9333
412.0004-1.4398-2.16131.61511.40152.3721-0.08890.46540.1734-0.43430.3476-0.3785-0.26710.1012-0.13510.85850.11260.13481.38440.01721.38-0.362-28.0203-32.6723
420.92310.1362-0.41742.43691.20644.6451-0.43990.6491-0.5003-0.20910.5306-0.86050.9640.41860.17680.9243-0.19850.40730.9806-0.00591.87526.6898-42.6383-66.8855
430.9411.00190.31351.08440.32050.1083-0.18570.26230.2141-0.89640.396-0.36620.48740.2013-0.07091.0993-0.20050.33560.81380.05591.55532.4088-32.4151-67.4292
443.41351.49220.52022.88350.04325.6395-0.45650.16330.02950.11070.59480.0326-0.1196-0.71280.21750.7649-0.0026-0.17871.63270.12710.63669.6365-30.8497-66.5311
452.4448-1.221-2.24042.17810.79164.7444-0.0858-0.19210.43660.39540.2877-0.06370.21770.0843-0.24020.9084-0.09550.34181.1653-0.39910.707612.4641-37.1401-64.6761
460.7994-0.330.09730.1950.26111.5914-0.1154-0.1109-0.9210.00560.09320.02890.2293-0.01160.30680.931-0.01250.72561.07130.091.7145-5.1461-39.3601-68.5988
474.07991.31295.82780.82971.46188.7971-0.41930.5437-0.8425-0.1663-0.0183-0.2726-0.4553-0.21790.240.77030.1450.33060.8971-0.20631.586418.0317-39.7598-45.3717
480.01310.0040.19490.00050.05872.88910.4272-0.0369-0.6917-0.0743-0.2090.16790.3962-0.1422-0.02430.40780.11960.02690.77680.10641.48626.2469-31.1491-19.5944
490.49910.2180.30172.26550.64132.92140.3955-0.14970.12261.0432-0.0361-0.0776-0.4043-0.741-0.24020.9078-0.03470.17171.0027-0.20011.856311.9631-41.1871-25.995
502.7168-0.54051.38111.05950.3621.1281-0.26350.80430.40370.4313-0.33580.3103-0.04480.44520.93640.9614-0.0627-0.02490.9007-0.19151.93027.4922-41.128-30.0787
510.5319-0.37140.63320.4745-0.90441.8164-0.169-0.29660.18030.4142-0.06730.2323-0.26760.55110.07731.3229-0.3124-0.04180.97770.12191.73618.8105-39.8032-18.362
521.3683-0.92240.18650.8971-0.5470.6636-0.2809-0.2247-0.56130.0439-0.04020.00580.33950.0133-0.12980.41150.01990.23850.8248-0.34021.162717.843-36.9925-20.3634
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 333 through 371 )
2X-RAY DIFFRACTION2chain 'A' and (resid 372 through 459 )
3X-RAY DIFFRACTION3chain 'A' and (resid 460 through 527 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 58 )
5X-RAY DIFFRACTION5chain 'B' and (resid 59 through 119 )
6X-RAY DIFFRACTION6chain 'B' and (resid 120 through 184 )
7X-RAY DIFFRACTION7chain 'B' and (resid 185 through 230 )
8X-RAY DIFFRACTION8chain 'C' and (resid 2 through 69 )
9X-RAY DIFFRACTION9chain 'C' and (resid 70 through 84 )
10X-RAY DIFFRACTION10chain 'C' and (resid 85 through 188 )
11X-RAY DIFFRACTION11chain 'C' and (resid 189 through 215 )
12X-RAY DIFFRACTION12chain 'D' and (resid 333 through 393 )
13X-RAY DIFFRACTION13chain 'D' and (resid 394 through 527 )
14X-RAY DIFFRACTION14chain 'E' and (resid 1 through 33 )
15X-RAY DIFFRACTION15chain 'E' and (resid 34 through 213 )
16X-RAY DIFFRACTION16chain 'F' and (resid 1 through 39 )
17X-RAY DIFFRACTION17chain 'F' and (resid 40 through 58 )
18X-RAY DIFFRACTION18chain 'F' and (resid 59 through 72 )
19X-RAY DIFFRACTION19chain 'F' and (resid 73 through 87 )
20X-RAY DIFFRACTION20chain 'F' and (resid 88 through 136 )
21X-RAY DIFFRACTION21chain 'F' and (resid 137 through 215 )
22X-RAY DIFFRACTION22chain 'F' and (resid 216 through 229 )
23X-RAY DIFFRACTION23chain 'G' and (resid 333 through 380 )
24X-RAY DIFFRACTION24chain 'G' and (resid 381 through 409 )
25X-RAY DIFFRACTION25chain 'G' and (resid 410 through 459 )
26X-RAY DIFFRACTION26chain 'G' and (resid 460 through 494 )
27X-RAY DIFFRACTION27chain 'G' and (resid 495 through 527 )
28X-RAY DIFFRACTION28chain 'H' and (resid 2 through 69 )
29X-RAY DIFFRACTION29chain 'H' and (resid 70 through 151 )
30X-RAY DIFFRACTION30chain 'H' and (resid 152 through 188 )
31X-RAY DIFFRACTION31chain 'H' and (resid 189 through 215 )
32X-RAY DIFFRACTION32chain 'I' and (resid 1 through 58 )
33X-RAY DIFFRACTION33chain 'I' and (resid 59 through 119 )
34X-RAY DIFFRACTION34chain 'I' and (resid 120 through 157 )
35X-RAY DIFFRACTION35chain 'I' and (resid 162 through 230 )
36X-RAY DIFFRACTION36chain 'J' and (resid 333 through 393 )
37X-RAY DIFFRACTION37chain 'J' and (resid 394 through 442 )
38X-RAY DIFFRACTION38chain 'J' and (resid 443 through 527 )
39X-RAY DIFFRACTION39chain 'K' and (resid 2 through 48 )
40X-RAY DIFFRACTION40chain 'K' and (resid 49 through 151 )
41X-RAY DIFFRACTION41chain 'K' and (resid 152 through 214 )
42X-RAY DIFFRACTION42chain 'L' and (resid 1 through 39 )
43X-RAY DIFFRACTION43chain 'L' and (resid 40 through 60 )
44X-RAY DIFFRACTION44chain 'L' and (resid 61 through 72 )
45X-RAY DIFFRACTION45chain 'L' and (resid 73 through 87 )
46X-RAY DIFFRACTION46chain 'L' and (resid 88 through 106 )
47X-RAY DIFFRACTION47chain 'L' and (resid 107 through 119 )
48X-RAY DIFFRACTION48chain 'L' and (resid 120 through 136 )
49X-RAY DIFFRACTION49chain 'L' and (resid 137 through 164 )
50X-RAY DIFFRACTION50chain 'L' and (resid 165 through 184 )
51X-RAY DIFFRACTION51chain 'L' and (resid 185 through 212 )
52X-RAY DIFFRACTION52chain 'L' and (resid 213 through 230 )

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