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- PDB-5w6d: Crystal structure of BG505-SOSIP.v4.1-GT1-N137A in complex with F... -

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Basic information

Entry
Database: PDB / ID: 5w6d
TitleCrystal structure of BG505-SOSIP.v4.1-GT1-N137A in complex with Fabs 35022 and 9H/109L
Components
  • (BG505-SOSIP.v4.1-GT1-N137A ...) x 2
  • 109L FAB light chain
  • 35022 FAB heavy chain
  • 35022 FAB light chain
  • 9H FAB heavy chain
KeywordsVIRAL PROTEIN/Immune System / HIV-1 broadly neutralizing antibody / VIRAL PROTEIN-Immune System complex
Function / homology
Function and homology information


positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / viral protein processing / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane ...positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / viral protein processing / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / structural molecule activity / identical protein binding / membrane
Similarity search - Function
Envelope glycoprotein Gp160 / Retroviral envelope protein / Retroviral envelope protein GP41-like / Gp120 core superfamily / Envelope glycoprotein GP120 / Human immunodeficiency virus 1, envelope glycoprotein Gp120 / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta
Similarity search - Domain/homology
Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHuman immunodeficiency virus 1
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.202 Å
AuthorsGarces, F. / Stanfield, R.L. / Wilson, I.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI110657 United States
CitationJournal: J. Exp. Med. / Year: 2017
Title: Design and crystal structure of a native-like HIV-1 envelope trimer that engages multiple broadly neutralizing antibody precursors in vivo.
Authors: Medina-Ramirez, M. / Garces, F. / Escolano, A. / Skog, P. / de Taeye, S.W. / Del Moral-Sanchez, I. / McGuire, A.T. / Yasmeen, A. / Behrens, A.J. / Ozorowski, G. / van den Kerkhof, T.L.G.M. / ...Authors: Medina-Ramirez, M. / Garces, F. / Escolano, A. / Skog, P. / de Taeye, S.W. / Del Moral-Sanchez, I. / McGuire, A.T. / Yasmeen, A. / Behrens, A.J. / Ozorowski, G. / van den Kerkhof, T.L.G.M. / Freund, N.T. / Dosenovic, P. / Hua, Y. / Gitlin, A.D. / Cupo, A. / van der Woude, P. / Golabek, M. / Sliepen, K. / Blane, T. / Kootstra, N. / van Breemen, M.J. / Pritchard, L.K. / Stanfield, R.L. / Crispin, M. / Ward, A.B. / Stamatatos, L. / Klasse, P.J. / Moore, J.P. / Nemazee, D. / Nussenzweig, M.C. / Wilson, I.A. / Sanders, R.W.
History
DepositionJun 16, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 5, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 13, 2017Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation_author.name
Revision 1.2Sep 27, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / 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 / pdbx_validate_close_contact / 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 / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_close_contact.auth_seq_id_2 / _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 2.1Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag
Revision 2.2Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
G: BG505-SOSIP.v4.1-GT1-N137A gp120
B: BG505-SOSIP.v4.1-GT1-N137A gp41
L: 109L FAB light chain
H: 9H FAB heavy chain
D: 35022 FAB heavy chain
E: 35022 FAB light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)176,22718
Polymers168,3796
Non-polymers7,84712
Water00
1
G: BG505-SOSIP.v4.1-GT1-N137A gp120
B: BG505-SOSIP.v4.1-GT1-N137A gp41
L: 109L FAB light chain
H: 9H FAB heavy chain
D: 35022 FAB heavy chain
E: 35022 FAB light chain
hetero molecules

G: BG505-SOSIP.v4.1-GT1-N137A gp120
B: BG505-SOSIP.v4.1-GT1-N137A gp41
L: 109L FAB light chain
H: 9H FAB heavy chain
D: 35022 FAB heavy chain
E: 35022 FAB light chain
hetero molecules

G: BG505-SOSIP.v4.1-GT1-N137A gp120
B: BG505-SOSIP.v4.1-GT1-N137A gp41
L: 109L FAB light chain
H: 9H FAB heavy chain
D: 35022 FAB heavy chain
E: 35022 FAB light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)528,68054
Polymers505,13818
Non-polymers23,54136
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-y+1,x-y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
Buried area88950 Å2
ΔGint81 kcal/mol
Surface area201920 Å2
MethodPISA
Unit cell
Length a, b, c (Å)126.952, 126.952, 315.199
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number173
Space group name H-MP63

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Components

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BG505-SOSIP.v4.1-GT1-N137A ... , 2 types, 2 molecules GB

#1: Protein BG505-SOSIP.v4.1-GT1-N137A gp120


Mass: 53350.699 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Cell line (production host): 293S freestyle / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6*PLUS
#2: Protein BG505-SOSIP.v4.1-GT1-N137A gp41


Mass: 17146.482 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Cell line (production host): 293S freestyle / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6

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Antibody , 4 types, 4 molecules LHDE

#3: Antibody 109L FAB light chain


Mass: 23426.996 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): 293 freestyle / Production host: Homo sapiens (human)
#4: Antibody 9H FAB heavy chain


Mass: 25353.307 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): 293 freestyle / Production host: Homo sapiens (human)
#5: Antibody 35022 FAB heavy chain


Mass: 25783.057 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): 293 freestyle / Production host: Homo sapiens (human)
#6: Antibody 35022 FAB light chain


Mass: 23318.824 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): 293 freestyle / Production host: Homo sapiens (human)

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Sugars , 7 types, 12 molecules

#7: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[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: 1721.527 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-6[DManpa1-3]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-i1_i2-j1WURCSPDB2Glycan 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]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#8: 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
#9: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)-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: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-6DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,8,7/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g6-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]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#10: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...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: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#11: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#12: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#13: 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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Details

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: 4.46 Å3/Da / Density % sol: 72.44 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 4.5 / Details: 0.2M NaCl, 34% PEG 300, 0.1M NaOAc

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.03322 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 14, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03322 Å / Relative weight: 1
ReflectionResolution: 3.2→49.433 Å / Num. obs: 47220 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 12.9 % / Biso Wilson estimate: 97 Å2 / CC1/2: 0.89 / Rpim(I) all: 0.077 / Rsym value: 0.174 / Χ2: 1.14 / Net I/av σ(I): 11 / Net I/σ(I): 11
Reflection shellResolution: 3.2→3.26 Å / Redundancy: 13.1 % / Mean I/σ(I) obs: 1 / Num. unique obs: 2375 / CC1/2: 0.52 / Rpim(I) all: 0.77 / Rsym value: 1 / Χ2: 1.22 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5cez

5cez


Resolution: 3.202→49.433 Å / SU ML: 0.55 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 34.03 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2673 2409 5.12 %
Rwork0.2424 --
obs0.2437 47083 99.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.202→49.433 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11206 0 522 0 11728
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00512061
X-RAY DIFFRACTIONf_angle_d0.75416511
X-RAY DIFFRACTIONf_dihedral_angle_d16.5914502
X-RAY DIFFRACTIONf_chiral_restr0.0671974
X-RAY DIFFRACTIONf_plane_restr0.0062021
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2015-3.26690.4141420.41022636X-RAY DIFFRACTION100
3.2669-3.33790.46461590.37832615X-RAY DIFFRACTION100
3.3379-3.41550.39781490.37722582X-RAY DIFFRACTION100
3.4155-3.50090.41811430.34852611X-RAY DIFFRACTION100
3.5009-3.59550.35821360.34122625X-RAY DIFFRACTION100
3.5955-3.70130.34081550.30982596X-RAY DIFFRACTION100
3.7013-3.82070.37171320.30942638X-RAY DIFFRACTION100
3.8207-3.95720.33871160.28832673X-RAY DIFFRACTION100
3.9572-4.11560.30161300.27122616X-RAY DIFFRACTION100
4.1156-4.30280.24041270.24562653X-RAY DIFFRACTION100
4.3028-4.52950.24631660.21622609X-RAY DIFFRACTION100
4.5295-4.81310.25641360.20632607X-RAY DIFFRACTION100
4.8131-5.18440.19551410.19932635X-RAY DIFFRACTION100
5.1844-5.70540.23841460.21562645X-RAY DIFFRACTION100
5.7054-6.52940.25341330.23742630X-RAY DIFFRACTION100
6.5294-8.22020.25781360.21512663X-RAY DIFFRACTION100
8.2202-49.43850.1951620.17982640X-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)
10.350.1566-0.47030.4333-0.97845.39890.00030.2176-0.1457-0.0811-0.1205-0.039-0.12820.2775-0.11350.6772-0.0570.08730.73380.0540.80781.333828.4772131.5457
21.00670.3273-0.63790.623-0.67673.6953-0.1254-0.0614-0.1748-0.1561-0.2016-0.23680.49830.72910.10580.74750.1450.16710.73360.10240.905192.623319.6977132.6811
30.1719-0.7172-0.04576.3076-4.07324.41330.08050.14090.13631.2548-0.9337-0.3482-0.56981.36960.53390.6844-0.31940.02461.07150.07980.714182.912927.4225170.4268
42.87191.5803-0.40953.85850.41780.19681.23271.30230.1719-0.7049-0.5685-0.5158-0.359-1.0042-0.46911.43840.67910.20071.53650.2130.904170.581340.435143.2157
54.87990.5029-2.13315.1332-2.7262.6670.4886-0.2604-0.5252-1.0263-0.264-0.06361.04840.8161-0.06170.54170.1149-0.06151.03610.0110.726867.437531.2253156.3613
60.1783-0.7108-0.47133.31292.56662.04260.2873-0.820.94871.30.13660.4975-0.7573-0.1101-0.16310.69850.34210.20481.4942-0.13740.787164.008828.4953175.3566
77.52332.9807-4.02645.6693-2.70973.8342-0.6391-1.1084-0.4356-0.00391.20211.53651.6383-1.07060.20181.1438-0.32-0.04231.41810.16610.896767.473717.3925179.9326
86.92491.5798-1.85016.95861.53185.1028-0.61830.4157-1.41040.53890.067-0.00881.85310.2992-0.08820.9003-0.0380.2720.69070.12330.911377.192311.8494174.8723
93.67880.4796-0.29197.0275-0.90683.38120.24040.5111-0.71540.03360.05411.75890.777-0.94220.41280.6699-0.79060.06972.28750.24530.928560.255317.7076174.1063
104.89313.16050.83722.5142-1.1867.25811.94990.31140.31060.2401-0.01260.82290.1563-0.7844-0.6322.15280.53550.22843.22040.561.332150.856729.3466185.6607
113.0704-1.5909-1.63512.6064-1.52235.20041.1129-0.8518-0.09830.3655-0.2092-0.0553-0.4163-0.5396-0.17671.3844-0.1420.07481.20970.09631.2047114.942454.389188.1774
121.91550.6933-2.41720.2865-0.91423.05240.66120.53591.2377-1.10040.0023-0.16570.36660.856-0.86190.96970.3474-0.00781.4259-0.05930.9489108.070340.177497.9158
130.5002-0.28780.85180.84120.13141.99250.20860.51280.1265-1.16740.0485-0.1706-0.1585-0.2184-0.46031.0812-0.11320.29381.08480.06880.9698122.072742.058286.6234
144.6403-1.1686-1.74928.11721.3991.1008-1.1401-0.41460.20510.11370.5106-0.44850.4741-0.34780.18090.962-0.2990.03611.0899-0.05580.871119.965343.4745100.5807
154.019-0.5879-2.66981.7304-2.04336.8065-0.1266-0.43880.2952-0.2387-0.0160.21-0.16861.57520.05050.6158-0.17180.11130.7108-0.04970.9447120.2949.397589.5146
162.3333-0.5502-1.58640.20630.67523.0203-0.38990.25210.30140.38590.5403-0.3641-0.39690.33010.12210.7474-0.07170.22781.04750.1161.1074108.558434.166792.5929
171.641.4932-1.4311.11-1.23021.79450.3669-0.67030.51520.352-0.488-0.23630.3490.93090.40.8433-0.0279-0.11651.02630.15040.9955126.117759.523374.2491
189.45421.2567-0.06516.47010.16694.93560.26770.3419-0.6279-0.56920.5845-0.36970.36550.103-0.58091.62020.10730.29171.37280.20491.398133.925948.830744.8343
195.1125-0.5624-3.18212.29081.61173.0525-0.4558-0.21060.4146-0.4348-0.20610.1478-0.37450.99050.78770.94450.03980.13860.89090.08471.0229126.402259.680861.7296
204.90140.8161-0.99744.1851.08975.6839-1.3448-0.01730.3988-0.7105-0.465-0.0272-0.41511.32510.53380.7411-0.21840.10480.85050.00381.1982124.064257.320262.191
215.4730.34860.79265.39132.10155.3504-0.24031.0143-0.0423-2.10420.40891.0162-0.1471.4548-0.4611.3986-0.0896-0.01151.19240.02381.3106127.302155.658550.3798
221.82461.0898-0.32122.1692-0.59984.5374-0.1920.6839-0.311-0.43090.12641.1819-0.3048-0.6806-0.18341.2433-0.15690.16560.93250.08331.2622129.087465.517755.4233
230.9217-1.3362-0.32812.2582-0.99242.6515-0.3853-0.1707-0.5580.0792-0.2604-0.14870.89870.01010.2431.8689-0.15270.51971.14520.02671.1941123.88827.533871.3897
242.20970.33510.94490.1829-0.58313.0584-0.0339-0.523-1.3923-0.63840.1352-0.61180.34681.23780.15090.79760.40670.27771.44370.32251.5024127.914922.480582.2381
255.86830.6209-0.83354.47990.28215.9337-0.1207-0.00460.0715-0.6126-0.460.08231.74870.50620.1751.20660.09610.11110.74830.15990.9841116.739830.940681.3246
260.6846-0.36451.35878.60490.65443.3731-1.8421-0.876-0.78441.29880.79420.21311.99750.11320.1691.6404-0.06260.45590.99830.20831.1442114.340620.379882.0973
273.33372.22360.45763.01751.93923.5836-0.70480.4795-0.94810.22160.67490.13450.7340.6297-0.19611.07830.05030.46910.67170.09811.1835120.708426.076277.0225
280.5558-0.3024-0.91842.4315-1.00264.65920.2627-0.0546-0.3755-0.00770.2979-0.14370.00010.2146-0.20231.12510.02380.23971.34320.19971.025114.747428.0214100.4927
291.98562.2264-0.87644.3096-1.22392.7072-0.1264-0.68920.0432-0.70640.0206-0.29960.77490.1736-0.09571.12760.28150.33641.06940.02611.1786132.17343.946359.3817
304.28120.75880.1043.01381.81513.636-0.2990.38720.336-0.30830.4119-0.43760.76081.03050.01091.33090.04120.19061.39690.27091.2227135.148342.558263.2926
315.3337-0.2439-0.42584.09020.99461.26430.2319-0.2318-0.74560.3603-0.0083-0.96190.38080.34230.11980.9306-0.00370.27871.1829-0.02941.1738136.632946.980359.9146
325.42582.8194-0.43114.4531-0.63950.6046-1.13810.3983-0.61160.09810.0797-0.73642.08380.09890.81511.6771-0.09820.90271.5909-0.29991.8741139.183139.700255.0987
338.7037-3.52663.45224.2494-1.04772.73790.75170.20560.27-0.2948-0.03140.02630.2479-0.4362-0.4131.25950.0689-0.02270.95340.32771.1485106.4627-7.3307175.0535
340.93220.5997-0.06422.74390.29312.46330.14170.32030.0699-0.0588-0.1273-0.27180.37250.6466-0.11130.86220.1610.10661.12090.31141.0317102.1492.6887178.2865
351.2886-1.72080.89523.1054-0.23583.02590.46981.0992-0.66080.59450.9853-0.92631.2821-0.9194-0.86981.83960.27190.37982.0449-0.10251.7382107.1141-30.049177.1745
364.31344.11322.23954.07872.09971.81620.23020.8819-0.40180.224-0.73710.29390.952-1.0718-0.70791.8840.41610.30391.5652-0.15641.8896101.7734-28.0354177.3389
370.65421.3254-0.62086.34331.01242.1758-0.17650.9626-0.6894-0.18390.69641.15611.03911.2788-0.93851.83910.34960.17611.4638-0.18351.9049100.2532-26.4316180.1725
381.59053.08091.55976.87023.17331.6070.44192.2365-0.9111-1.5355-0.61030.67230.762-0.9835-0.8432.1742-0.2298-0.37522.3771-1.15852.057789.4981-36.1971173.3838
393.1974-0.6073.06543.077-3.03334.9998-1.69010.5645-0.4658-0.6411-1.6511.4673-0.9301-2.47662.00861.62160.61660.18482.8081-0.87732.1806103.6053-27.1599168.828
402.80072.02631.06145.47830.60221.00960.0451-0.7185-0.22961.4982-0.28380.36720.19380.38720.39691.70730.14670.2241.40.17681.408290.5624-5.2676202.7804
413.10890.31960.48992.4847-0.98992.5881-0.5291-0.4496-0.31390.55960.29570.23260.2198-0.2590.33391.49450.22790.19541.3030.31681.171190.1670.9965194.8075
421.1579-0.0591-0.22256.72171.18061.38430.1394-0.1541-0.80271.7893-1.16551.1693-0.5234-0.4120.49912.67990.34630.62821.160.50471.883385.3662-21.6718199.1637
431.28851.50880.24132.6768-0.88581.67450.40111.0385-0.1255-0.0231-0.386-0.9471-0.70420.6386-0.34272.1562-0.09290.30041.67360.04622.4303105.574-40.8265181.5126
440.36760.0639-0.49920.10130.00891.69320.5234-0.6264-0.81691.13730.26040.027-0.59460.2722-0.04022.14480.29760.05141.56820.38152.116997.7846-33.0242193.5726
450.61771.2912-0.52473.0159-0.62852.61260.19880.0863-0.88010.6717-0.9075-0.45410.90310.46490.07732.09210.185-0.00791.67050.00962.270199.8929-30.6098193.5797
461.5074-0.0856-0.27960.0146-0.21612.77691.305-0.5274-0.1937-0.27241.00761.2545-1.32140.2859-0.60441.68420.38450.38721.40220.1652.4948106.995-38.3886188.832
473.08991.20950.23351.1172-1.23242.9221.0605-0.5159-1.13630.0366-0.3991-0.07880.26750.6863-0.58032.6683-0.00210.35331.46560.30893.047898.971-43.059194.695
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'G' and (resid 32 through 235 )
2X-RAY DIFFRACTION2chain 'G' and (resid 236 through 506 )
3X-RAY DIFFRACTION3chain 'B' and (resid 518 through 544 )
4X-RAY DIFFRACTION4chain 'B' and (resid 545 through 569 )
5X-RAY DIFFRACTION5chain 'B' and (resid 570 through 595 )
6X-RAY DIFFRACTION6chain 'B' and (resid 596 through 600 )
7X-RAY DIFFRACTION7chain 'B' and (resid 601 through 615 )
8X-RAY DIFFRACTION8chain 'B' and (resid 616 through 638 )
9X-RAY DIFFRACTION9chain 'B' and (resid 639 through 650 )
10X-RAY DIFFRACTION10chain 'B' and (resid 651 through 664 )
11X-RAY DIFFRACTION11chain 'L' and (resid 6 through 22 )
12X-RAY DIFFRACTION12chain 'L' and (resid 23 through 33 )
13X-RAY DIFFRACTION13chain 'L' and (resid 34 through 48 )
14X-RAY DIFFRACTION14chain 'L' and (resid 49 through 71 )
15X-RAY DIFFRACTION15chain 'L' and (resid 72 through 89 )
16X-RAY DIFFRACTION16chain 'L' and (resid 90 through 101 )
17X-RAY DIFFRACTION17chain 'L' and (resid 102 through 119 )
18X-RAY DIFFRACTION18chain 'L' and (resid 120 through 130 )
19X-RAY DIFFRACTION19chain 'L' and (resid 131 through 151 )
20X-RAY DIFFRACTION20chain 'L' and (resid 152 through 172 )
21X-RAY DIFFRACTION21chain 'L' and (resid 173 through 188 )
22X-RAY DIFFRACTION22chain 'L' and (resid 189 through 210 )
23X-RAY DIFFRACTION23chain 'H' and (resid 1 through 17 )
24X-RAY DIFFRACTION24chain 'H' and (resid 18 through 32 )
25X-RAY DIFFRACTION25chain 'H' and (resid 33 through 51 )
26X-RAY DIFFRACTION26chain 'H' and (resid 52 through 72 )
27X-RAY DIFFRACTION27chain 'H' and (resid 73 through 96 )
28X-RAY DIFFRACTION28chain 'H' and (resid 97 through 101 )
29X-RAY DIFFRACTION29chain 'H' and (resid 102 through 140 )
30X-RAY DIFFRACTION30chain 'H' and (resid 141 through 163 )
31X-RAY DIFFRACTION31chain 'H' and (resid 164 through 198 )
32X-RAY DIFFRACTION32chain 'H' and (resid 199 through 213 )
33X-RAY DIFFRACTION33chain 'D' and (resid 1 through 17 )
34X-RAY DIFFRACTION34chain 'D' and (resid 18 through 111 )
35X-RAY DIFFRACTION35chain 'D' and (resid 112 through 134 )
36X-RAY DIFFRACTION36chain 'D' and (resid 135 through 154 )
37X-RAY DIFFRACTION37chain 'D' and (resid 155 through 177 )
38X-RAY DIFFRACTION38chain 'D' and (resid 178 through 194 )
39X-RAY DIFFRACTION39chain 'D' and (resid 195 through 211 )
40X-RAY DIFFRACTION40chain 'E' and (resid 2 through 24 )
41X-RAY DIFFRACTION41chain 'E' and (resid 25 through 105 )
42X-RAY DIFFRACTION42chain 'E' and (resid 106 through 117 )
43X-RAY DIFFRACTION43chain 'E' and (resid 118 through 133 )
44X-RAY DIFFRACTION44chain 'E' and (resid 134 through 154 )
45X-RAY DIFFRACTION45chain 'E' and (resid 155 through 175 )
46X-RAY DIFFRACTION46chain 'E' and (resid 176 through 190 )
47X-RAY DIFFRACTION47chain 'E' and (resid 191 through 214 )

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