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- PDB-5u7o: Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer B... -

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Basic information

Entry
Database: PDB / ID: 5u7o
TitleCrystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-626529 in Complex with Human Antibodies PGT122 and 35O22 at 3.8 Angstrom
Components
  • (Envelope glycoprotein ...) x 2
  • 35O22 FAB HEAVY CHAIN
  • 35O22 FAB LIGHT CHAIN
  • PGT122 FAB HEAVY CHAIN
  • PGT122 FAB LIGHT CHAIN
KeywordsVIRAL PROTEIN/Immune System / HIV-1 entry / small molecule / inhibitor / 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 / 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
Chem-83J / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHuman immunodeficiency virus 1
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.031 Å
AuthorsPancera, M. / Lai, Y.-T. / Kwong, P.D.
CitationJournal: Nat. Chem. Biol. / Year: 2017
Title: Crystal structures of trimeric HIV envelope with entry inhibitors BMS-378806 and BMS-626529.
Authors: Pancera, M. / Lai, Y.T. / Bylund, T. / Druz, A. / Narpala, S. / O'Dell, S. / Schon, A. / Bailer, R.T. / Chuang, G.Y. / Geng, H. / Louder, M.K. / Rawi, R. / Soumana, D.I. / Finzi, A. / ...Authors: Pancera, M. / Lai, Y.T. / Bylund, T. / Druz, A. / Narpala, S. / O'Dell, S. / Schon, A. / Bailer, R.T. / Chuang, G.Y. / Geng, H. / Louder, M.K. / Rawi, R. / Soumana, D.I. / Finzi, A. / Herschhorn, A. / Madani, N. / Sodroski, J. / Freire, E. / Langley, D.R. / Mascola, J.R. / McDermott, A.B. / Kwong, P.D.
History
DepositionDec 12, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 30, 2017Provider: repository / Type: Initial release
Revision 1.1Sep 6, 2017Group: 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.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name
Revision 1.2Sep 20, 2017Group: Structure summary / Category: struct / Item: _struct.title
Revision 1.3Sep 27, 2017Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.4Oct 18, 2017Group: Structure summary / Category: struct / Item: _struct.title
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / 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_struct_special_symmetry / 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.occupancy / _atom_site.pdbx_formal_charge / _atom_site.type_symbol / _atom_site_anisotrop.id / _atom_site_anisotrop.pdbx_label_asym_id / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_special_symmetry.label_asym_id / _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 23, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Envelope glycoprotein gp160
D: 35O22 FAB HEAVY CHAIN
E: 35O22 FAB LIGHT CHAIN
G: Envelope glycoprotein gp160
H: PGT122 FAB HEAVY CHAIN
L: PGT122 FAB LIGHT CHAIN
hetero molecules


Theoretical massNumber of molelcules
Total (without water)181,40934
Polymers169,0156
Non-polymers12,39428
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)131.027, 131.027, 311.491
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number173
Space group name H-MP63
Components on special symmetry positions
IDModelComponents
11G-603-

SO4

21L-301-

SO4

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Components

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Envelope glycoprotein ... , 2 types, 2 molecules BG

#1: Protein Envelope glycoprotein gp160


Mass: 17146.482 Da / Num. of mol.: 1 / Fragment: UNP residues 509-661
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S5
#4: Protein Envelope glycoprotein gp160


Mass: 54064.277 Da / Num. of mol.: 1 / Fragment: UNP residues 30-510
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S5

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Antibody , 4 types, 4 molecules DEHL

#2: Antibody 35O22 FAB HEAVY CHAIN


Mass: 26170.533 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody 35O22 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) / Production host: Homo sapiens (human)
#5: Antibody PGT122 FAB HEAVY CHAIN


Mass: 25434.691 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#6: Antibody PGT122 FAB LIGHT CHAIN


Mass: 22880.275 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 8 types, 22 molecules

#7: 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
#8: 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
#9: 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-Glycam 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
[]{[(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]{}}}}}LINUCSPDB-CARE
#10: 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.: 8
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
#11: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D- ...alpha-D-mannopyranose-(1-2)-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: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1WURCSPDB2Glycan 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]{}}}}}LINUCSPDB-CARE
#12: 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-(1-3)-[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: 1721.527 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-3[DManpa1-6]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-j1_h2-i1WURCSPDB2Glycan 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]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#13: 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
#15: 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.: 8
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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Non-polymers , 2 types, 6 molecules

#14: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Formula: SO4
#16: Chemical ChemComp-83J / 1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione


Mass: 473.484 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C24H23N7O4

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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: 4.28 Å3/Da / Density % sol: 71.28 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 16% ISOPROPANOL, 5.32% PEG1500, 0.2M LISO4, 0.1M SODIUM ACETATE PH 5.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: RAYONIX MX300-HS / Detector: CCD / Date: Mar 13, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.02→50 Å / Num. obs: 43880 / % possible obs: 85.6 % / Redundancy: 2.6 % / Net I/σ(I): 2.2

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementResolution: 3.031→41.349 Å / SU ML: 0.58 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 40.62 / Stereochemistry target values: ML
Details: AUTHORS STATE THAT THE OVERALL RESOLUTION WAS DETERMINED AS FOLLOWS: IT IS THE HIGHEST RESOLUTION FOR WHICH THE COMPLETENESS WAS GREATER THAN 50% AND THE I/SIGMAI WAS GREATER THAN 2.0. ...Details: AUTHORS STATE THAT THE OVERALL RESOLUTION WAS DETERMINED AS FOLLOWS: IT IS THE HIGHEST RESOLUTION FOR WHICH THE COMPLETENESS WAS GREATER THAN 50% AND THE I/SIGMAI WAS GREATER THAN 2.0. CRYSTAL DIFFRACTION DATA WERE THEN ASSESSED FOR ANISOTROPY THROUGH USE OF THE DIFFRACTION ANISOTROPY SERVER (HTTP://SERVICES.MBI.UCLA.EDU/ANISOSCALE/), WHICH INDICATES THE RESOLUTION AT WHICH F/SIGMA DROPS BELOW 3.0 ALONG A, B, AND C AXES; THESE WERE 3.8 A, 3.8 A, 3.0 A. BECAUSE WE SOUGHT TO USE AS MUCH OF THE DATA AS POSSIBLE FOR REFINEMENT, WE USED THE OVERALL RESOLUTION DESCRIBED ABOVE TO DEFINE THE RESOLUTION OF THE A AND B AXES, WITH THE RESOLUTION LIMIT FOR THE C AXIS DEFINED BY THE DIFFRACTION ANISOTROPY SERVER.
RfactorNum. reflection% reflection
Rfree0.3254 1584 5.01 %
Rwork0.2723 --
obs0.2749 31627 54.07 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.031→41.349 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11249 0 817 0 12066
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00112415
X-RAY DIFFRACTIONf_angle_d0.38317028
X-RAY DIFFRACTIONf_dihedral_angle_d10.0857351
X-RAY DIFFRACTIONf_chiral_restr0.0382073
X-RAY DIFFRACTIONf_plane_restr0.0042061
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.0309-3.12870.4673100.3997158X-RAY DIFFRACTION3
3.1287-3.24040.5194240.3879459X-RAY DIFFRACTION9
3.2404-3.37010.4021460.3696853X-RAY DIFFRACTION17
3.3701-3.52340.3841750.36111354X-RAY DIFFRACTION27
3.5234-3.70910.4111020.33781948X-RAY DIFFRACTION39
3.7091-3.94130.36821280.32362629X-RAY DIFFRACTION52
3.9413-4.24530.36141840.29433488X-RAY DIFFRACTION69
4.2453-4.6720.35722320.27054354X-RAY DIFFRACTION86
4.672-5.34690.29692710.26494948X-RAY DIFFRACTION98
5.3469-6.73180.33962500.28994963X-RAY DIFFRACTION98
6.7318-41.35330.27532620.2284889X-RAY DIFFRACTION96
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)
11.3449-0.69820.61020.5518-0.39080.6864-0.0281-0.0548-0.0606-0.0067-0.0488-0.07820.04690.31340.21330.18650.2953-0.40930.22810.03270.5518198.6524284.0359-10.9155
20.64010.22980.42870.23180.36632.0682-0.14560.0920.04850.0401-0.0003-0.02770.0299-0.16440.0905-0.1835-0.2904-0.1648-0.0020.07610.3167193.16270.5258-3.4719
38.7482-1.6719-2.69850.5240.40190.89520.31732.2627-1.8273-0.6565-0.29910.71460.3087-0.8015-0.02630.7732-0.1857-0.41071.0612-0.08110.8557189.3983269.4306-20.683
44.3796-3.45993.1675.2412-0.64025.38750.34930.2588-0.692-1.1272-0.32141.1083-0.59-0.8325-0.02720.6312-0.1469-0.35591.20460.04070.3958181.2655278.0852-25.0041
57.43942.3305-2.07323.1602-2.2352.14750.03522.60791.1471-0.70510.53140.74220.1109-1.407-0.59521.86280.3943-0.74641.35960.08271.0802180.1348291.3944-26.7554
60.1857-0.07570.07040.2849-0.20680.2334-0.068-0.12250.10990.0297-0.03460.1537-0.1687-0.24060.05130.79180.4641-0.61280.6148-0.3320.6543182.148288.3543-17.4876
71.93820.0129-0.79015.73581.48081.36550.08170.2667-0.4411-1.1369-0.08711.1817-0.1802-0.69880.0250.5585-0.1011-0.32651.604-0.04680.8095179.8922267.5995-24.6941
81.19752.3412-0.93457.6806-1.91270.7370.7038-0.4678-0.09811.8671-0.4925-1.0398-1.49250.2297-0.12493.2059-0.3368-0.86411.22870.05731.3416179.4793324.2625-19.7591
92.5364-0.6503-0.15080.7577-0.45350.420.10770.25570.7086-0.03280.0375-0.1112-0.4973-0.14-0.00422.36370.5597-0.77770.6459-0.01580.9445188.1003316.0383-24.3877
100.4445-0.23990.31780.66140.03140.5286-0.23290.30080.5055-1.0513-0.12190.3341-1.0779-0.07170.45771.89350.2522-0.76420.4971-0.37460.96185.4928314.1565-21.5218
110.74070.4219-1.10823.49610.19481.8657-0.15650.07130.67910.20430.36240.8111-1.7857-1.79270.09342.51580.8082-0.78322.1136-0.21331.1595171.1102328.1215-23.0422
120.34760.7266-1.34373.7472-2.46455.2546-0.02430.19430.60990.5771-0.1287-0.9876-0.0681-0.89650.17732.11470.30760.03291.7622-0.14192.3183153.6883326.6969-22.1709
132.5001-1.14771.06530.96280.97815.3820.48730.019-0.0444-0.78910.1520.2998-0.313-0.6833-0.61251.73080.6908-0.20721.1972-0.23112.6219162.1758334.2312-28.4682
141.5511-0.9629-2.30251.25540.944.10760.4198-0.77542.15010.7110.6760.0701-0.92160.0142-1.06462.23710.4520.49211.6793-0.61013.0517153.7656327.9978-13.8182
150.22170.69350.15313.49672.27452.5505-0.02210.77411.1164-0.14740.93640.5222-0.789-0.1336-0.93653.47690.0370.95823.24410.4783.5751137.0338330.7754-21.4879
162.5630.7625-0.37824.5322-3.67793.1281-0.35470.5710.8508-0.10120.40790.6214-0.0834-0.0841-0.06421.88160.7992-0.66251.3401-0.02541.0653172.9826309.881-47.7052
172.2572-0.56031.93950.9999-1.1342.7319-0.2154-1.1980.7399-0.1142-0.5008-0.1343-0.88871.07880.66882.31010.0742-1.14361.65960.04921.6033185.6521307.2182-42.8212
183.0099-1.25372.0792.5877-2.17652.7898-0.1001-0.5865-0.12970.0860.26090.2838-0.1398-0.3961-0.11911.43460.7227-0.67661.31640.1540.9234176.172303.3832-39.1164
193.87090.22493.77833.2033-0.9614.18-0.4515-0.82361.0740.1006-0.34190.4341-0.4523-0.22250.70852.93650.6587-0.81531.335-0.31441.2315170.9402310.7817-40.3093
205.55314.81251.53728.4046.81679.43931.65540.61810.976-0.3263-1.71240.2704-0.0903-1.78270.05981.82880.3755-0.7332.083-0.11842.9482151.7601336.7651-34.2156
216.225-0.6804-2.07243.48285.37768.47670.9369-0.36940.304-2.0489-1.5462-0.2211-1.1396-1.6030.62121.50970.1725-0.42711.2085-0.26142.5174157.667326.0779-34.7597
228.23050.06320.79721.845-1.97112.19851.1634-0.16991.054-1.1804-1.53110.962-2.0642-1.20.33333.46571.2976-0.98862.3715-0.9462.6306145.6544339.925-37.1221
230.5906-0.3484-0.26621.1587-0.39081.1284-0.052-0.1463-0.04310.2728-0.2637-0.5854-0.11510.17410.110.17630.4673-0.00470.5297-0.09260.2338199.6883281.7356-0.0074
240.35290.19620.22750.17240.12440.7808-0.0665-0.23330.21490.0584-0.48770.5402-0.3402-0.2991-0.4892-0.21690.5274-1.56890.4032-0.0099-1.0336197.532288.562225.4347
250.30530.00550.23260.4064-0.19730.43-0.2406-0.16310.7755-0.1014-0.13860.3775-0.6632-0.3851-0.21140.85780.3997-1.32270.3779-0.2199-0.5896200.0465300.269530.6826
261.7452-0.46820.50380.9398-0.4980.3094-0.2981-0.14420.59880.3981-0.0697-0.091-0.4432-0.37270.05880.31260.4552-0.1930.4439-0.10660.3641187.1475293.02854.636
272.61720.8176-0.39582.8459-2.45652.7684-0.060.86990.3999-0.4529-0.17850.12380.06020.23880.21270.95270.6513-0.53521.655-0.51860.9123220.9443322.140881.9092
286.89456.3849-7.57026.1763-6.50929.5523-0.31560.76870.6613-0.95670.18430.9243-1.1347-1.19750.16421.35380.3609-0.67450.9813-0.54781.153217.483328.242272.3889
290.16080.35560.0581.0890.14442.2073-0.395-0.23590.6768-0.2006-0.04940.3875-1.43-0.89520.56081.35960.4911-0.64430.9893-0.28160.492214.4902317.456171.5881
300.16820.85330.2414.22240.59722.6956-0.3755-0.01420.32030.3780.14590.6015-0.844-1.55320.34450.86590.4548-0.2311.2563-0.43540.5555217.5586316.821171.8503
311.44480.5981.90810.31330.72022.9749-0.13540.27960.0668-0.15820.0250.168-0.1132-0.064-0.03670.740.4604-0.73180.668-0.37460.4736222.0678316.021571.7258
326.60571.9511-2.95346.06711.75133.7184-0.47180.2608-0.1494-0.30170.2923-0.5985-0.2617-0.0420.09061.26730.0921-0.42470.4454-0.30780.6338242.7513320.610994.5103
331.0897-0.55610.24990.41830.22751-0.3314-0.02550.77640.36080.0589-0.1092-0.58880.4396-0.1881.2945-0.2519-0.35570.668-0.66630.8601239.8309320.37689.9317
340.07990.001-0.683-0.00130.01135.69950.4011-0.60870.10650.2855-0.3593-0.4806-1.24591.3607-0.05510.7797-0.1255-0.38240.86-0.41071.7244251.74329.596791.9091
352.51983.783.34826.02014.15646.88950.17830.1621.26670.48370.15910.0034-0.65370.4594-0.33221.30570.3807-0.18661.173-0.3161.3805236.619329.058195.5458
361.41940.7520.68760.39680.36620.32070.034-0.0640.13980.2343-0.0427-0.2297-0.32450.52070.04830.5238-0.0345-0.77860.6466-0.56740.7093233.3117308.875460.2866
371.4610.77171.33731.45790.95323.1265-0.18490.14510.00980.06850.1271-0.4195-0.49820.409-0.17090.46120.0507-0.54950.2117-0.47280.3846228.7432305.643660.0725
383.05410.42652.58184.46882.41493.49930.3041.1132-0.7778-0.46150.0252-0.69790.34491.2833-0.31960.84140.27340.28040.68330.05110.9849249.7425306.294974.3141
391.4063-0.54770.35681.5157-0.10040.5074-0.3546-0.273-0.26450.2906-0.10350.2007-0.0344-0.07650.25130.63340.6595-0.31020.4016-0.35390.8818247.7512310.336498.5164
402.0923-0.89270.02231.6730.090.9258-0.2988-0.16070.0312-0.024-0.1102-0.0809-0.1747-0.00940.01480.28940.544-0.22790.2058-0.00490.5958250.3005309.392995.9911
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 518 through 571 )
2X-RAY DIFFRACTION2chain 'B' and (resid 572 through 595 )
3X-RAY DIFFRACTION3chain 'B' and (resid 596 through 600 )
4X-RAY DIFFRACTION4chain 'B' and (resid 601 through 615 )
5X-RAY DIFFRACTION5chain 'B' and (resid 616 through 622 )
6X-RAY DIFFRACTION6chain 'B' and (resid 623 through 638 )
7X-RAY DIFFRACTION7chain 'B' and (resid 639 through 663 )
8X-RAY DIFFRACTION8chain 'D' and (resid 1 through 17 )
9X-RAY DIFFRACTION9chain 'D' and (resid 18 through 71 )
10X-RAY DIFFRACTION10chain 'D' and (resid 72 through 100E)
11X-RAY DIFFRACTION11chain 'D' and (resid 100F through 124 )
12X-RAY DIFFRACTION12chain 'D' and (resid 125 through 166 )
13X-RAY DIFFRACTION13chain 'D' and (resid 167 through 182 )
14X-RAY DIFFRACTION14chain 'D' and (resid 183 through 210 )
15X-RAY DIFFRACTION15chain 'D' and (resid 211 through 224 )
16X-RAY DIFFRACTION16chain 'E' and (resid 2 through 25 )
17X-RAY DIFFRACTION17chain 'E' and (resid 26 through 37 )
18X-RAY DIFFRACTION18chain 'E' and (resid 38 through 75 )
19X-RAY DIFFRACTION19chain 'E' and (resid 76 through 113 )
20X-RAY DIFFRACTION20chain 'E' and (resid 114 through 161 )
21X-RAY DIFFRACTION21chain 'E' and (resid 162 through 180 )
22X-RAY DIFFRACTION22chain 'E' and (resid 181 through 210 )
23X-RAY DIFFRACTION23chain 'G' and (resid 31 through 82 )
24X-RAY DIFFRACTION24chain 'G' and (resid 83 through 283 )
25X-RAY DIFFRACTION25chain 'G' and (resid 284 through 456 )
26X-RAY DIFFRACTION26chain 'G' and (resid 457 through 505 )
27X-RAY DIFFRACTION27chain 'H' and (resid 1 through 16 )
28X-RAY DIFFRACTION28chain 'H' and (resid 17 through 32 )
29X-RAY DIFFRACTION29chain 'H' and (resid 33 through 76 )
30X-RAY DIFFRACTION30chain 'H' and (resid 77 through 100A)
31X-RAY DIFFRACTION31chain 'H' and (resid 100B through 122 )
32X-RAY DIFFRACTION32chain 'H' and (resid 123 through 148 )
33X-RAY DIFFRACTION33chain 'H' and (resid 149 through 175 )
34X-RAY DIFFRACTION34chain 'H' and (resid 176 through 192 )
35X-RAY DIFFRACTION35chain 'H' and (resid 193 through 211 )
36X-RAY DIFFRACTION36chain 'L' and (resid 8 through 61 )
37X-RAY DIFFRACTION37chain 'L' and (resid 62 through 101 )
38X-RAY DIFFRACTION38chain 'L' and (resid 102 through 116 )
39X-RAY DIFFRACTION39chain 'L' and (resid 117 through 162 )
40X-RAY DIFFRACTION40chain 'L' and (resid 163 through 210 )

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