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- PDB-5kzc: Crystal structure of an HIV-1 gp120 engineered outer domain with ... -

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Basic information

Entry
Database: PDB / ID: 5kzc
TitleCrystal structure of an HIV-1 gp120 engineered outer domain with a Man9 glycan at position N276, in complex with broadly neutralizing antibody VRC01
Components
  • Engineered outer domain of gp120
  • VRC01 Fab heavy chain
  • VRC01 Fab light chain
KeywordsIMMUNE SYSTEM / HIV / Env / gp120 / neutralizing antibody / N-linked glycan
Function / homologyImmunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Function and homology information
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.25 Å
AuthorsJulien, J.-P. / Jardine, J.G. / Diwanji, D. / Schief, W.R. / Wilson, I.A.
Funding support United States, 5items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)P01 AI82362 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01 AI084817 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)CHAVI-ID 1UM1AI100663 United States
International AIDS Vaccine Initiative United States
Bill & Melinda Gates Foundation United States
CitationJournal: Plos Pathog. / Year: 2016
Title: Minimally Mutated HIV-1 Broadly Neutralizing Antibodies to Guide Reductionist Vaccine Design.
Authors: Jardine, J.G. / Sok, D. / Julien, J.P. / Briney, B. / Sarkar, A. / Liang, C.H. / Scherer, E.A. / Henry Dunand, C.J. / Adachi, Y. / Diwanji, D. / Hsueh, J. / Jones, M. / Kalyuzhniy, O. / ...Authors: Jardine, J.G. / Sok, D. / Julien, J.P. / Briney, B. / Sarkar, A. / Liang, C.H. / Scherer, E.A. / Henry Dunand, C.J. / Adachi, Y. / Diwanji, D. / Hsueh, J. / Jones, M. / Kalyuzhniy, O. / Kubitz, M. / Spencer, S. / Pauthner, M. / Saye-Francisco, K.L. / Sesterhenn, F. / Wilson, P.C. / Galloway, D.M. / Stanfield, R.L. / Wilson, I.A. / Burton, D.R. / Schief, W.R.
History
DepositionJul 24, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 10, 2016Provider: repository / Type: Initial release
Revision 1.1Sep 7, 2016Group: Database references
Revision 1.2Sep 6, 2017Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list
Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Mar 16, 2022Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Structure summary
Category: chem_comp / database_2 ...chem_comp / database_2 / pdbx_audit_support / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization / _struct_conn.pdbx_leaving_atom_flag
Revision 2.2Oct 4, 2023Group: 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: VRC01 Fab heavy chain
A: Engineered outer domain of gp120
L: VRC01 Fab light chain
B: VRC01 Fab heavy chain
C: Engineered outer domain of gp120
D: VRC01 Fab light chain
E: VRC01 Fab heavy chain
F: Engineered outer domain of gp120
G: VRC01 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)206,91216
Polymers201,6739
Non-polymers5,2397
Water00
1
H: VRC01 Fab heavy chain
A: Engineered outer domain of gp120
L: VRC01 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,2266
Polymers67,2243
Non-polymers2,0023
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: VRC01 Fab heavy chain
C: Engineered outer domain of gp120
D: VRC01 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,2266
Polymers67,2243
Non-polymers2,0023
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: VRC01 Fab heavy chain
F: Engineered outer domain of gp120
G: VRC01 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)68,4604
Polymers67,2243
Non-polymers1,2351
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)113.510, 113.510, 412.520
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212

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Components

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Protein , 1 types, 3 molecules ACF

#2: Protein Engineered outer domain of gp120


Mass: 19656.080 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Antibody , 2 types, 6 molecules HBELDG

#1: Antibody VRC01 Fab heavy chain


Mass: 24395.684 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody VRC01 Fab light chain


Mass: 23172.686 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 3 types, 7 molecules

#4: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1559.386 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,9,8/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1_f6-i1_g2-h1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#5: Polysaccharide alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#6: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.21 Å3/Da / Density % sol: 61.69 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 0.16 M ammonium sulfate, 20% (w/v) PEG4000, 20% (v/v) glycerol, 0.08 M sodium acetate, pH 4.6

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.03324 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 16, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03324 Å / Relative weight: 1
ReflectionResolution: 3.25→40 Å / Num. obs: 43730 / % possible obs: 99.9 % / Redundancy: 8 % / CC1/2: 0.995 / Rmerge(I) obs: 0.16 / Net I/σ(I): 10.9
Reflection shellResolution: 3.25→3.35 Å / Redundancy: 8.2 % / Rmerge(I) obs: 0.85 / Mean I/σ(I) obs: 2.2 / CC1/2: 0.572 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3NGB and 4JPJ

3ngb

4jpj


Resolution: 3.25→39.943 Å / SU ML: 0.6 / Cross valid method: FREE R-VALUE / σ(F): 0.73 / Phase error: 28.54 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2737 2180 5 %
Rwork0.2228 --
obs0.2253 43597 99.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.25→39.943 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13500 0 349 0 13849
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00414223
X-RAY DIFFRACTIONf_angle_d0.84519340
X-RAY DIFFRACTIONf_dihedral_angle_d14.0035208
X-RAY DIFFRACTIONf_chiral_restr0.0342226
X-RAY DIFFRACTIONf_plane_restr0.0052446
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.25-3.32070.46881320.42242498X-RAY DIFFRACTION99
3.3207-3.39790.35861330.35852513X-RAY DIFFRACTION100
3.3979-3.48280.35341350.30012556X-RAY DIFFRACTION100
3.4828-3.57690.34811320.27172531X-RAY DIFFRACTION100
3.5769-3.68210.28821350.25342549X-RAY DIFFRACTION100
3.6821-3.80080.34381340.24682551X-RAY DIFFRACTION100
3.8008-3.93660.2761350.24032553X-RAY DIFFRACTION100
3.9366-4.0940.29281340.22162559X-RAY DIFFRACTION100
4.094-4.28020.22991340.17612556X-RAY DIFFRACTION100
4.2802-4.50550.22751360.17032576X-RAY DIFFRACTION100
4.5055-4.78740.18581370.16662585X-RAY DIFFRACTION100
4.7874-5.15630.24211370.1742622X-RAY DIFFRACTION100
5.1563-5.67390.2371380.19722601X-RAY DIFFRACTION100
5.6739-6.49190.29831380.23282623X-RAY DIFFRACTION100
6.4919-8.16760.30171410.23632700X-RAY DIFFRACTION100
8.1676-39.94630.26581490.22512844X-RAY DIFFRACTION100
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)
17.0555-0.6908-0.89089.50532.96137.61760.05880.3672-1.00010.2064-0.75331.34221.0601-1.96190.69150.7587-0.2487-0.0150.8792-0.15190.9372119.931587.131925.4418
28.3726.07092.38758.14096.3857.51440.2638-0.5082-0.46751.1736-1.02591.30340.8624-0.54460.62570.9174-0.00890.0520.5658-0.07130.888128.693788.801428.4864
38.36071.5667-0.01464.0687-1.05340.90840.03591.3776-0.7135-0.1947-0.51410.11840.9586-1.66740.41481.2301-0.2471-0.12621.6834-0.52390.8224139.425671.4931-6.1922
45.60881.9777-4.15456.8514-1.2663.9621-0.36040.0854-0.44720.1463-0.19692.01340.1017-1.1780.60790.75580.0837-0.08451.1863-0.05741.4537100.5368111.107332.7065
59.02150.01095.53365.8184-1.76033.87850.75531.8344-1.6862-0.44160.0890.22240.44120.8032-0.48671.13620.3704-0.12221.0359-0.18941.3614117.9936104.759219.6648
62.0481-0.3003-2.86822.07629.12312.1896-2.0648-1.4909-0.8452-0.83141.6162.77870.00350.49480.41971.27530.09790.16870.94530.01971.4245114.0584110.157739.5593
74.46772.3339-0.74276.8113-0.03125.07270.59280.26130.87910.0694-0.35551.1096-1.222-0.0941-0.21811.01860.0592-0.04980.77050.04140.9385115.1535116.799631.2159
87.03130.872-4.28337.48571.99425.20180.18221.08380.3901-0.32730.18662.4471-1.7226-2.3309-0.50471.19880.4312-0.0731.58720.49791.6104105.2843117.192624.3131
96.52911.0071-0.12256.29091.04977.29740.05760.65890.0286-0.5227-0.36121.3664-0.062-1.5850.16250.79940.2276-0.05611.01920.01871.1877106.9142107.019426.9592
109.1919-2.0421-1.73125.02041.87023.99030.5081.1627-0.73470.167-0.4734-0.243-0.3125-0.0167-0.0560.8528-0.2484-0.08250.6641-0.15750.5667142.769193.330220.4872
117.9337-2.5933-3.14015.7044-2.89385.4985-0.7034-0.59091.06440.20961.2945-0.584-0.42970.4885-0.53410.971-0.3834-0.14720.5673-0.02071.0467145.489194.397732.7845
127.0216-4.9666-3.54167.3941.95211.9823-0.19070.4040.6014-1.30770.8344-0.1797-0.8008-0.2791-0.54841.0198-0.25980.02760.55760.03860.5075147.2346101.266323.0697
132.3275-5.4842-6.00438.68083.46775.78750.1325-0.9995-0.50490.3764-0.09710.13920.63610.1415-0.20220.6046-0.1725-0.020.52180.04620.7474145.575888.516122.9677
142.7138-0.8888-0.27081.42820.87113.82660.14340.7275-0.3701-0.50870.33940.082-0.46420.4473-0.46730.9236-0.26380.0210.7968-0.05220.7796144.741985.00641.4659
156.2522-2.81955.7798.0644-6.6797.94780.13180.08391.1816-0.6525-0.3304-0.0066-1.02720.17110.39821.2929-0.06910.0280.8412-0.30470.9721146.635888.9122-4.6648
167.31811.97596.35082.02151.94436.74721.2340.045-2.444-1.1135-0.57481.17362.3269-0.783-0.36331.0546-0.17240.01180.8207-0.12291.0568154.038876.17245.7839
173.7397-2.19345.13545.1016-2.01117.3782-0.32140.4781.0873-0.6825-0.3630.3635-1.2068-0.29480.61071.2719-0.04-0.11811.5342-0.0250.9707146.596790.1923-12.2835
185.09740.88560.08785.25090.93095.6202-0.10370.2612-0.2968-0.6704-0.0688-0.52960.38180.08320.1350.78090.00560.15670.26220.0260.6924139.9654129.565545.9367
193.7134-2.023-1.21052.3602-1.09943.6770.96580.44110.2347-3.0317-0.7922-0.2168-1.0460.5901-0.09943.88090.14050.16871.2567-0.16661.3377148.3567155.957916.4139
204.3049-0.36731.24736.1619-0.68369.08610.107-0.5276-0.3720.813-0.05740.98630.0445-0.6669-0.04180.58440.00420.21780.5017-0.02850.8849121.5142111.976253.419
218.8805-1.73315.289.64623.6855.3861-0.5157-1.2823-0.09922.81530.21750.6105-0.0817-1.00570.32311.2788-0.06010.22820.92560.29791.1582128.2976115.619165.1452
223.0612-0.38161.26015.64612.66615.2891-0.1894-0.6364-0.9420.8052-0.09560.60140.5042-0.73490.25030.8652-0.110.26010.57310.08550.9928118.3793115.419562.0974
238.3214-1.07761.06817.1572-2.33394.39170.0076-0.1286-0.49660.3644-0.01951.23440.4829-0.56690.03980.6858-0.18510.16760.4667-0.07640.8633118.5306113.422352.8175
242.42321.1199-0.728210.4123-0.78042.94270.14730.18960.2789-0.3072-0.0019-0.0005-0.4731-0.1128-0.14110.77010.09830.07330.35930.00590.5454134.9755152.273351.0775
252.9126-2.46280.58443.09370.15068.0527-0.24961.3264-0.234-1.9962-0.66961.06720.4962-1.01480.93723.3813-0.1458-0.60771.4776-0.08641.5459132.7772162.62919.5384
267.0947-2.062.37118.0581-0.17645.87010.03990.64211.3475-0.37440.00230.5866-1.1339-0.79120.00790.71780.1184-0.04060.75620.18621.0191105.055769.567149.5692
277.4245-2.29221.23825.1986-2.31342.29650.148-0.74990.35450.89060.28850.2845-1.3013-0.7288-0.36871.5870.30920.45781.065-0.05970.8937110.47666.141389.5871
285.0089-3.46053.67997.1025-3.49455.22260.82050.7571-0.9448-0.8356-0.09341.4140.2233-0.6085-0.77640.72140.0995-0.13511.6058-0.24991.409887.103563.726229.6793
292.44782.3532-2.35619.26-1.7722.6045-0.0304-0.32830.5353-0.1374-1.6077-1.0233-0.48660.43921.67220.76360.1189-0.14211.4479-0.05761.25594.78758.011832.4075
308.6103-2.899-1.88439.0585-2.81822.99861.18282.31250.1474-1.8051-0.62381.35920.9594-0.3103-0.60281.38630.1203-0.21681.98710.0270.862396.511255.695226.301
310.12160.2084-0.50154.29191.20543.22050.5006-0.0276-1.7423-1.33021.05241.92090.08141.4425-1.18481.89220.6967-1.09112.4828-0.48661.918583.190562.296822.1276
326.38712.072.85538.16885.86165.08560.46270.3681-0.7877-0.182-0.41371.42640.5433-1.50330.30030.895-0.1437-0.00271.48250.16551.432887.050450.21233.5122
332.48894.42543.76783.99244.07816.9194-1.0486-0.32330.2666-1.60250.36240.8978-0.9719-1.58020.65241.14230.2501-0.1171.57790.30931.616887.91468.463230.2369
342.61672.74090.18013.93931.70252.70260.3349-0.37710.4710.9299-0.3457-0.25390.6905-0.315-0.0281.13130.32660.17010.56270.09771.088118.592248.460561.5724
359.1475-3.12922.14826.8002-3.5611.97861.251.4875-1.70550.31310.43381.90731.2595-0.3079-1.57590.8633-0.0952-0.06510.7973-0.28590.9029113.051845.36850.1159
365.9591-5.7556-4.56642.16153.82617.4085-0.36530.37332.00671.35710.80460.7267-0.49020.3693-0.32450.88630.1067-0.12470.46510.07770.8827118.934959.765654.5459
378.54463.83966.37159.41651.39058.95170.1890.7917-1.0422-0.8879-0.148-0.3197-0.08110.4717-0.14380.79080.19670.23080.573-0.07720.7507123.178749.868948.9774
382.2453-7.31287.63679.8239-3.13668.2951-0.46660.54430.30890.8580.805-0.5769-1.07060.1528-0.30030.73580.04290.05520.52730.03220.6755122.047155.192158.1571
392.4775-0.00983.51672.6996-2.32795.98770.06690.0445-0.04920.4560.270.3791-0.18870.2554-0.46510.80980.1880.15540.5928-0.04160.5578119.0551.885666.4505
402.0717-9.056-0.09322.10460.52777.1457-1.119-2.53180.1460.59631.73991.4784-0.5856-0.8828-0.75221.36640.3180.36921.14790.1511.7274104.41956.327395.9042
417.7261-4.8044-7.962110.10514.41357.93210.4831.443-0.13970.256-0.1251.9208-0.1469-1.0715-0.37481.15870.23660.03280.73730.07070.9184112.110947.625586.2228
420.7761.88050.9644.44132.42181.28460.18560.5606-0.6790.9572-0.74831.00460.5027-0.21590.60181.27530.35770.11191.1808-0.07681.4249104.352648.025682.5668
432.3781-1.398-6.29488.22592.79868.2860.50980.24430.96340.2216-0.48312.2782-0.0265-0.6123-0.00761.34950.39440.30170.89720.06911.2342110.677153.776686.4017
443.9013-1.00293.06283.7133-0.20572.54530.675-0.9712-0.67150.9687-0.03542.5773-0.2434-0.2928-0.55471.3391-0.04270.48290.91430.32631.5545111.291242.333792.1904
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'H' and (resid 1 through 88)
2X-RAY DIFFRACTION2chain 'H' and (resid 89 through 111 )
3X-RAY DIFFRACTION3chain 'H' and (resid 112 through 213 )
4X-RAY DIFFRACTION4chain 'A' and (resid 2 through 26 )
5X-RAY DIFFRACTION5chain 'A' and (resid 27 through 44 )
6X-RAY DIFFRACTION6chain 'A' and (resid 45 through 61 )
7X-RAY DIFFRACTION7chain 'A' and (resid 62 through 97 )
8X-RAY DIFFRACTION8chain 'A' and (resid 98 through 126 )
9X-RAY DIFFRACTION9chain 'A' and (resid 127 through 171 )
10X-RAY DIFFRACTION10chain 'L' and (resid 2 through 48 )
11X-RAY DIFFRACTION11chain 'L' and (resid 49 through 61 )
12X-RAY DIFFRACTION12chain 'L' and (resid 62 through 75 )
13X-RAY DIFFRACTION13chain 'L' and (resid 76 through 90 )
14X-RAY DIFFRACTION14chain 'L' and (resid 91 through 130 )
15X-RAY DIFFRACTION15chain 'L' and (resid 131 through 165 )
16X-RAY DIFFRACTION16chain 'L' and (resid 166 through 176 )
17X-RAY DIFFRACTION17chain 'L' and (resid 177 through 213 )
18X-RAY DIFFRACTION18chain 'B' and (resid 1 through 111 )
19X-RAY DIFFRACTION19chain 'B' and (resid 112 through 213 )
20X-RAY DIFFRACTION20chain 'C' and (resid 1 through 44 )
21X-RAY DIFFRACTION21chain 'C' and (resid 45 through 61 )
22X-RAY DIFFRACTION22chain 'C' and (resid 62 through 103 )
23X-RAY DIFFRACTION23chain 'C' and (resid 104 through 172 )
24X-RAY DIFFRACTION24chain 'D' and (resid 2 through 115 )
25X-RAY DIFFRACTION25chain 'D' and (resid 116 through 216 )
26X-RAY DIFFRACTION26chain 'E' and (resid 1 through 111 )
27X-RAY DIFFRACTION27chain 'E' and (resid 112 through 213 )
28X-RAY DIFFRACTION28chain 'F' and (resid 2 through 34 )
29X-RAY DIFFRACTION29chain 'F' and (resid 35 through 57 )
30X-RAY DIFFRACTION30chain 'F' and (resid 58 through 86 )
31X-RAY DIFFRACTION31chain 'F' and (resid 87 through 108 )
32X-RAY DIFFRACTION32chain 'F' and (resid 109 through 136 )
33X-RAY DIFFRACTION33chain 'F' and (resid 137 through 170 )
34X-RAY DIFFRACTION34chain 'G' and (resid 2 through 18 )
35X-RAY DIFFRACTION35chain 'G' and (resid 19 through 30 )
36X-RAY DIFFRACTION36chain 'G' and (resid 33 through 48 )
37X-RAY DIFFRACTION37chain 'G' and (resid 49 through 75 )
38X-RAY DIFFRACTION38chain 'G' and (resid 76 through 90)
39X-RAY DIFFRACTION39chain 'G' and (resid 91 through 115 )
40X-RAY DIFFRACTION40chain 'G' and (resid 116 through 130 )
41X-RAY DIFFRACTION41chain 'G' and (resid 131 through 154 )
42X-RAY DIFFRACTION42chain 'G' and (resid 155 through 165 )
43X-RAY DIFFRACTION43chain 'G' and (resid 166 through 190 )
44X-RAY DIFFRACTION44chain 'G' and (resid 191 through 213 )

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