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- PDB-4tvp: Crystal Structure of the HIV-1 BG505 SOSIP.664 Env Trimer Ectodom... -

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Basic information

Entry
Database: PDB / ID: 4tvp
TitleCrystal Structure of the HIV-1 BG505 SOSIP.664 Env Trimer Ectodomain, Comprising Atomic-Level Definition of Pre-Fusion gp120 and gp41, in Complex with Human Antibodies PGT122 and 35O22
Components
  • (Envelope glycoprotein ...) x 2
  • 35O22 Heavy chain
  • 35O22 Light chain
  • PGT122 Heavy chain
  • PGT122 Light chain
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / HIV-1 ENVELOPE Trimer / gp120 / gp41 / MEMBRANE FUSION / VIRAL ENTRY / VIRAL PROTEIN-IMMUNE SYSTEM COMPLEX / TYPE-1 MEMBRANE FUSION GLYCOPROTEIN
Function / homology
Function and homology information


positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / virus-mediated perturbation of host defense response / 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 ...positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / virus-mediated perturbation of host defense response / 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 / structural molecule activity / virion attachment to host cell / host cell plasma membrane / virion membrane / plasma 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: 3.1 Å
AuthorsPancera, M. / Zhou, T. / Kwong, P.D.
CitationJournal: Nature / Year: 2014
Title: Structure and immune recognition of trimeric pre-fusion HIV-1 Env.
Authors: Pancera, M. / Zhou, T. / Druz, A. / Georgiev, I.S. / Soto, C. / Gorman, J. / Huang, J. / Acharya, P. / Chuang, G.Y. / Ofek, G. / Stewart-Jones, G.B. / Stuckey, J. / Bailer, R.T. / Joyce, M.G. ...Authors: Pancera, M. / Zhou, T. / Druz, A. / Georgiev, I.S. / Soto, C. / Gorman, J. / Huang, J. / Acharya, P. / Chuang, G.Y. / Ofek, G. / Stewart-Jones, G.B. / Stuckey, J. / Bailer, R.T. / Joyce, M.G. / Louder, M.K. / Tumba, N. / Yang, Y. / Zhang, B. / Cohen, M.S. / Haynes, B.F. / Mascola, J.R. / Morris, L. / Munro, J.B. / Blanchard, S.C. / Mothes, W. / Connors, M. / Kwong, P.D.
History
DepositionJun 27, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 8, 2014Provider: repository / Type: Initial release
Revision 1.1Oct 22, 2014Group: Database references
Revision 1.2Nov 5, 2014Group: Database references
Revision 1.3Apr 22, 2015Group: Structure summary
Revision 2.0Nov 22, 2017Group: Atomic model / Database references ...Atomic model / Database references / Derived calculations / Other / Refinement description / Source and taxonomy / Structure summary
Category: atom_site / citation ...atom_site / citation / entity / entity_src_gen / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_oper_list / software / struct_conn / struct_site_gen
Item: _atom_site.label_asym_id / _atom_site.label_entity_id ..._atom_site.label_asym_id / _atom_site.label_entity_id / _citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_oper_list.symmetry_operation / _software.classification / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_site_gen.label_asym_id
Revision 3.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Refinement description / 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_struct_special_symmetry / refine_hist / 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_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 3.1Sep 27, 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
Remark 650HELIX DETERMINATION METHOD: AUTHOR DETERMINED
Remark 700SHEET DETERMINATION METHOD: AUTHOR DETERMINED

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
G: Envelope glycoprotein gp160
B: Envelope glycoprotein gp160
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35O22 Heavy chain
E: 35O22 Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)181,41638
Polymers169,0156
Non-polymers12,40132
Water66737
1
G: Envelope glycoprotein gp160
B: Envelope glycoprotein gp160
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35O22 Heavy chain
E: 35O22 Light chain
hetero molecules

G: Envelope glycoprotein gp160
B: Envelope glycoprotein gp160
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35O22 Heavy chain
E: 35O22 Light chain
hetero molecules

G: Envelope glycoprotein gp160
B: Envelope glycoprotein gp160
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35O22 Heavy chain
E: 35O22 Light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)544,249114
Polymers507,04518
Non-polymers37,20396
Water32418
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_155-y-4,x-y,z1
crystal symmetry operation3_115-x+y-4,-x-4,z1
Unit cell
Length a, b, c (Å)128.890, 128.890, 313.420
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-606-

SO4

21G-606-

SO4

31L-301-

SO4

41L-301-

SO4

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Components

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Envelope glycoprotein ... , 2 types, 2 molecules GB

#1: Protein Envelope glycoprotein gp160


Mass: 54064.277 Da / Num. of mol.: 1 / Fragment: UNP residues 30-505
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Plasmid: pVRC8400 / Cell line (production host): GnTi-/- / Production host: Homo sapiens (human) / References: UniProt: Q2N0S5
#2: 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 / Plasmid: PVRC8400 / Cell line (production host): Gnti-/- / Production host: Homo sapiens (human) / References: UniProt: Q2N0S5

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Antibody , 4 types, 4 molecules LHDE

#3: Antibody PGT122 Light chain


Mass: 22880.275 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): Gnti-/- / Production host: Homo sapiens (human)
#4: Antibody PGT122 Heavy chain


Mass: 25434.691 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): Gnti-/- / Production host: Homo sapiens (human)
#5: Antibody 35O22 Heavy chain


Mass: 26170.533 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): 293F / Production host: Homo sapiens (human)
#6: Antibody 35O22 Light chain


Mass: 23318.824 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pVRC8400 / Cell line (production host): 293F / 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: obtained synthetically
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
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: obtained synthetically
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
#10: 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
#11: 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: obtained synthetically
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
#12: 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
#13: 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
#14: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 47 molecules

#15: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: SO4
#16: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 37 / Source method: isolated from a natural source / Formula: H2O

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Details

Nonpolymer detailsGLYGANS NUMBERING START WITH PROXIMAL NAG NUMBERED WITH 1000 ADDED TO ASN RESIDUE

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 4.45 Å3/Da / Density % sol: 72.34 %
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 MX300HS / Detector: CCD / Date: Apr 20, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.1→50 Å / Num. obs: 39567 / % possible obs: 73.4 % / Redundancy: 3.8 % / Net I/σ(I): 11.3
Reflection shellResolution: 3.1→3.21 Å / Redundancy: 3 % / Mean I/σ(I) obs: 1.11 / % possible all: 27.8

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: dev_1702)refinement
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4JY5,4TOY,4J6R

4jy5

4toy

4j6r


Resolution: 3.1→40.739 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 28.93 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.248 1449 4.94 %
Rwork0.2135 --
obs0.2152 29353 55.04 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.1→40.739 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11344 0 807 37 12188
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00212496
X-RAY DIFFRACTIONf_angle_d0.57517099
X-RAY DIFFRACTIONf_dihedral_angle_d8.7174540
X-RAY DIFFRACTIONf_chiral_restr0.0232086
X-RAY DIFFRACTIONf_plane_restr0.0032076
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1-3.20910.4056130.4039116X-RAY DIFFRACTION2
3.2091-3.33750.3315210.3348384X-RAY DIFFRACTION8
3.3375-3.48930.3484420.3056737X-RAY DIFFRACTION15
3.4893-3.67320.3243680.28211170X-RAY DIFFRACTION23
3.6732-3.90310.2723920.24691902X-RAY DIFFRACTION37
3.9031-4.20420.25491600.23753393X-RAY DIFFRACTION67
4.2042-4.62680.25172690.20885074X-RAY DIFFRACTION100
4.6268-5.29510.23632550.19035055X-RAY DIFFRACTION100
5.2951-6.66650.2822730.22945044X-RAY DIFFRACTION99
6.6665-40.74210.21282560.19625029X-RAY DIFFRACTION98
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)
13.3272-0.70170.00511.6696-0.85682.8264-0.09040.5946-0.5822-0.6265-0.10190.22850.5776-0.46810.16590.6881-0.1501-0.09240.4227-0.27860.6022-276.2036-139.979912.8415
20.85610.4015-0.54192.42640.03044.9435-0.14960.15930.421-0.8373-0.07370.05140.4119-0.21080.08680.4630.0852-0.24310.6443-0.1660.4972-275.212-141.9837-30.9136
30.55370.42140.49790.32320.11252.0015-0.01770.12020.062-0.3456-0.08520.1079-0.5637-0.59360.17610.48010.2086-0.28940.5755-0.360.4933-285.4634-137.7677-7.4947
41.1866-0.4277-0.44092.58211.18132.9323-0.2562-0.27020.785-0.14010.01890.2094-0.9399-0.86480.18170.74410.4545-0.37560.9706-0.33290.7418-292.5056-127.5934-15.1814
53.0996-1.3392-1.29141.57481.42094.0904-0.1809-0.00570.3958-0.1661-0.29540.229-1.0117-0.790.40340.62430.286-0.31660.7789-0.28990.5835-288.2834-128.4197-14.3194
62.8890.23131.8162.16531.17297.833-0.0003-0.29670.1601-0.0229-0.25540.2011-0.25130.31090.20960.2006-0.1551-0.07340.2823-0.13940.4925-272.5205-132.886919.0473
77.9683-4.1359-3.16346.22184.72988.6734-0.1185-0.2153-1.24670.0625-0.49160.84320.7473-0.89570.6330.5085-0.2265-0.26390.36760.02930.5715-276.643-140.091728.0355
84.8374-2.9578-2.68916.64944.78248.8236-0.00880.54450.2597-1.3823-0.5284-0.2177-1.573-0.09940.38230.6569-0.11950.05910.29060.08270.6237-261.7628-143.618714.2589
92.6102-0.8740.83783.2251.13332.5029-0.5984-0.75111.00710.45010.2081-0.4936-0.77720.2140.30720.733-0.1967-0.2891.2478-0.37850.4982-264.4253-128.868337.8384
104.35150.87584.55054.30161.05354.758-0.69461.14231.2716-0.29550.1446-0.0771-1.02510.45740.54560.5526-0.3088-0.22490.5555-0.18570.5836-267.3402-125.38830.4853
112.60320.42642.14731.47651.42462.5886-1.14350.89630.94080.96680.951-1.3010.32173.37280.17321.03930.1462-0.09141.5487-0.30230.9717-249.9936-134.38937.1958
127.94741.0747.79160.15821.1478.31350.11090.8045-0.55360.58940.4101-0.5930.87691.0802-0.46462.07870.9137-0.62511.9645-0.49881.1035-243.9494-142.88146.2284
132.5380.24190.75771.6542-0.28292.272-0.2157-0.6179-0.8549-0.2197-0.31380.42480.5896-0.9197-0.10870.6439-0.2275-0.4661.4076-0.40280.7516-312.5269-158.7298-49.1895
148.2487-0.34472.47846.1905-5.07676.278-0.5990.07270.175-0.325-0.46050.1758-1.4365-0.98730.84210.8450.2272-0.42760.5826-0.32450.8873-322.0625-168.9696-82.5892
155.9818-3.0606-5.74571.69412.21279.8953-0.0160.7093-0.1908-0.4815-0.54230.43-1.9983-2.07530.49851.5901-0.0145-0.62691.6341-0.15010.9027-319.3795-140.6453-69.5103
168.7072.74750.1743.4104-2.45263.2818-0.4236-1.0290.2803-0.6098-0.23891.2882-0.5897-1.07590.52721.05660.4168-0.631.4446-0.34821.2596-330.517-158.4581-81.8538
174.07671.96861.42774.7745-1.83344.4588-0.3428-0.4460.8737-0.3632-0.31.8906-0.7036-1.58410.44540.9250.2251-0.62171.4808-0.31131.1989-332.2126-157.3182-80.4822
181.8616-1.4389-0.62535.20680.35633.4882-0.1653-0.0560.17340.16970.120.9835-0.3396-0.37990.01670.50680.1561-0.14520.9603-0.51340.9364-297.4627-114.472934.8993
191.9832-0.2296-0.33475.2651-1.10863.26150.23110.10690.27830.1675-0.23171.4467-0.4115-0.60840.21220.59030.1217-0.12981.0184-0.58180.8602-297.0796-111.678738.3848
205.36922.1453-2.23150.9081-1.29713.9511-0.1588-0.95812.6411-0.73520.29871.7175-1.2660.5256-0.0881.66780.468-0.07421.3466-0.20432.4653-296.7086-80.861235.8201
217.76215.2815-6.67243.878-5.60369.7191.7002-0.31792.2829-0.1528-0.161-0.1375-1.69910.2356-1.49111.2786-0.0294-0.01090.7578-0.1742.1809-295.4539-85.124638.1926
225.4331-1.9380.91247.77251.07817.24740.51.69293.0676-1.5586-0.2573-0.8032-1.16791.268-0.24281.73960.3070.3411.89020.44632.3592-289.9822-79.775229.6371
236.5225-4.7580.3578.41385.92037.7551-0.93432.06722.9777-2.98161.2577-1.7912-3.74273.7005-0.27852.6799-0.80880.42943.29311.21493.02-290.7001-70.511830.9281
241.42071.09751.01663.00330.55375.4281-0.2788-0.51470.59041.0960.19-0.0806-0.06850.16570.1261.06730.1658-0.29051.2094-0.66481.0228-283.9695-112.082855.3994
252.57380.9002-0.1665.99992.77965.606-0.3355-0.24280.5249-0.08720.2482-0.1408-0.28310.17-0.12861.19680.2907-0.30291.1602-0.85941.1035-286.6545-109.448452.1006
262.39770.1024-0.88840.0358-0.02270.3397-0.47330.21992.6831-0.3348-0.06030.48690.1789-0.33510.52792.1970.167-1.07271.1347-0.3733.202-292.2647-78.479346.1624
272.97892.1189-2.37992.6133-0.19273.933-0.90990.3797-0.5878-0.58230.2879-0.3945-0.5569-1.2280.63930.71720.1107-0.08920.8854-0.08490.6708-324.0122-175.9869-89.5697
286.0212-1.9145-5.01091.5173-0.11639.1436-0.6332-0.52011.015-0.01830.39280.7313-1.6861-1.82120.51381.57220.6064-0.78781.4829-0.50621.347-322.7948-134.5119-59.9554
296.6222-1.0381.66194.06511.44526.1716-0.556-0.61330.8108-0.09510.35070.0214-1.2382-0.60360.42941.12450.2427-0.61780.8079-0.32580.6868-312.3254-141.0721-57.8629
306.5844-2.92830.62054.3445-1.82965.0736-0.7212-0.57130.9308-0.62470.69750.2943-1.6745-0.71690.10181.3277-0.0647-0.66311.1483-0.18011.07-311.1005-134.519-63.7493
312.1087-0.83951.06790.3564-0.44790.5613-0.181-0.25140.2617-0.3774-0.07880.4171-0.6611-0.70470.40160.9086-0.0007-0.51561.2514-0.25520.6401-315.1355-142.5861-51.6078
320.1310.1109-0.1680.1979-0.22030.2709-0.079-0.14290.2213-0.1207-0.03810.2411-0.1781-0.28520.35341.14640.1525-0.71611.276-0.63290.7514-307.1059-139.778-38.6246
330.76560.50852.27020.41951.75298.66380.085-0.1062-0.12-0.24150.0330.08250.3641-0.7186-0.14111.36660.2961-0.66941.1838-0.22910.788-317.8202-145.9347-72.6124
342.19482.07-1.01382.19870.01284.27760.6269-0.82462.0631.68380.2942-0.4873-1.28030.313-0.75682.90930.2217-0.58321.1999-0.58712.7736-296.6279-76.497152.6731
351.0774-1.057-1.61786.41323.41963.0465-0.4457-0.48211.9751.3880.0241-0.3554-1.39580.00620.28792.56550.1496-0.8361.2981-0.61513.0955-295.3989-74.070149.8165
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'G' and (resid 31 through 98 )
2X-RAY DIFFRACTION2chain 'G' and (resid 99 through 203 )
3X-RAY DIFFRACTION3chain 'G' and (resid 204 through 328 )
4X-RAY DIFFRACTION4chain 'G' and (resid 329 through 432 )
5X-RAY DIFFRACTION5chain 'G' and (resid 433 through 475 )
6X-RAY DIFFRACTION6chain 'G' and (resid 476 through 505 )
7X-RAY DIFFRACTION7chain 'B' and (resid 518 through 547 )
8X-RAY DIFFRACTION8chain 'B' and (resid 569 through 595 )
9X-RAY DIFFRACTION9chain 'B' and (resid 596 through 622 )
10X-RAY DIFFRACTION10chain 'B' and (resid 623 through 645 )
11X-RAY DIFFRACTION11chain 'B' and (resid 646 through 654 )
12X-RAY DIFFRACTION12chain 'B' and (resid 655 through 664 )
13X-RAY DIFFRACTION13chain 'L' and (resid 6 through 114 )
14X-RAY DIFFRACTION14chain 'L' and (resid 115 through 181 )
15X-RAY DIFFRACTION15chain 'H' and (resid 1 through 16 )
16X-RAY DIFFRACTION16chain 'H' and (resid 118 through 155 )
17X-RAY DIFFRACTION17chain 'H' and (resid 156 through 211 )
18X-RAY DIFFRACTION18chain 'D' and (resid 1 through 73 )
19X-RAY DIFFRACTION19chain 'D' and (resid 74 through 111 )
20X-RAY DIFFRACTION20chain 'D' and (resid 112 through 154 )
21X-RAY DIFFRACTION21chain 'D' and (resid 155 through 177 )
22X-RAY DIFFRACTION22chain 'D' and (resid 178 through 203 )
23X-RAY DIFFRACTION23chain 'D' and (resid 204 through 224 )
24X-RAY DIFFRACTION24chain 'E' and (resid 2 through 75 )
25X-RAY DIFFRACTION25chain 'E' and (resid 76 through 102 )
26X-RAY DIFFRACTION26chain 'E' and (resid 103 through 129 )
27X-RAY DIFFRACTION27chain 'L' and (resid 182 through 210 )
28X-RAY DIFFRACTION28chain 'H' and (resid 17 through 32)
29X-RAY DIFFRACTION29chain 'H' and (resid 33 through 56 )
30X-RAY DIFFRACTION30chain 'H' and (resid 57 through 87 )
31X-RAY DIFFRACTION31chain 'H' and (resid 88 through 100A )
32X-RAY DIFFRACTION32chain 'H' and (resid 100B through 100P)
33X-RAY DIFFRACTION33chain 'H' and (resid 100Q through 117 )
34X-RAY DIFFRACTION34chain 'E' and (resid 130 through 161 )
35X-RAY DIFFRACTION35chain 'E' and (resid 162 through 210 )

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