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- PDB-5u7m: Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer B... -

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Basic information

Entry
Database: PDB / ID: 5u7m
TitleCrystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor BMS-378806 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 / 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 / virion attachment to host cell / host cell plasma membrane / virion membrane / structural molecule activity / 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
Chem-83G / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHuman immunodeficiency virus 1
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.025 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 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 / 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 / _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

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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)180,97734
Polymers169,0156
Non-polymers11,96228
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)129.195, 129.195, 312.081
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 30-505
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 , 7 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 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.: 2
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
#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.: 7
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
#14: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 9
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

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


Mass: 96.063 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Formula: SO4
#15: Chemical ChemComp-83G / 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione


Mass: 406.434 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C22H22N4O4

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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: 4.17 Å3/Da / Density % sol: 70.52 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 6% 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: Nov 4, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3→50 Å / Num. obs: 34985 / % possible obs: 59.7 % / Redundancy: 2.9 % / CC1/2: 0.826 / Net I/σ(I): 8.7
Reflection shellResolution: 3→3.07 Å / Redundancy: 3 % / CC1/2: 0.45 / % possible all: 17.8

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Processing

Software
NameVersionClassification
PHENIX(1.11.1_2575: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementResolution: 3.025→40.817 Å / SU ML: 0.49 / Cross valid method: FREE R-VALUE / σ(F): 1.38 / Phase error: 35.91 / 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
Rfree0.2888 1526 5.15 %
Rwork0.2453 --
obs0.2476 29631 51.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.025→40.817 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11239 0 787 0 12026
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00212373
X-RAY DIFFRACTIONf_angle_d0.51516967
X-RAY DIFFRACTIONf_dihedral_angle_d10.4757324
X-RAY DIFFRACTIONf_chiral_restr0.0412061
X-RAY DIFFRACTIONf_plane_restr0.0042057
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.0248-3.12240.5379130.3815205X-RAY DIFFRACTION4
3.1224-3.23390.4581270.3859521X-RAY DIFFRACTION10
3.2339-3.36330.4364480.3382885X-RAY DIFFRACTION18
3.3633-3.51630.3341740.31991346X-RAY DIFFRACTION27
3.5163-3.70160.3628970.30491756X-RAY DIFFRACTION36
3.7016-3.93330.361240.28882389X-RAY DIFFRACTION48
3.9333-4.23670.29711520.26662800X-RAY DIFFRACTION57
4.2367-4.66260.30371950.24573724X-RAY DIFFRACTION75
4.6626-5.3360.27412560.23314741X-RAY DIFFRACTION96
5.336-6.71790.29762870.26134888X-RAY DIFFRACTION99
6.7179-40.82030.23892530.20594850X-RAY DIFFRACTION97
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)
19.4281.66435.46641.7845-0.80926.8910.0569-0.5141.20110.9325-0.55560.2153-0.89580.38390.22580.4769-0.09420.130.35980.27830.5215147.9263310.818526.3259
21.63060.74-0.30360.7415-0.19110.7314-0.10710.70880.331-0.20120.0667-0.1769-0.03590.0598-0.01780.22890.08660.04770.67110.11430.5676136.0269300.552211.8087
34.626-0.41252.23525.7105-0.72012.82040.1487-0.5765-0.86180.3669-0.7334-0.76260.82591.3105-0.02570.87930.1335-0.00510.83030.48530.5418151.0653295.642734.3269
40.4723-0.8535-0.30191.78120.81820.5082-0.1145-0.0376-0.2343-0.3324-0.3567-0.63260.22730.52740.23940.58420.17740.43160.89010.72211.025156.016295.234125.0764
53.08590.16741.15343.5098-2.50662.31730.32170.1469-1.5395-1.0061-0.4758-0.15381.26640.37990.22781.28360.2602-0.05770.44770.06360.7199145.22286.617527.3342
69.96354.42055.18882.87830.9554.69180.03340.071-0.311-0.1272-0.1461-0.02130.45970.16180.10221.504-0.01180.08221.57090.23551.0546134.163284.085535.8253
71.917-0.37682.72374.79622.43165.8681-0.8157-0.2481-0.54390.095-0.11950.23730.52110.01870.7971.4736-0.53940.36862.39330.61651.583124.5945284.136844.7231
83.53811.2620.15421.38160.92350.8122-0.20320.32510.41010.1791-0.3075-0.728-0.57430.27420.31491.3469-0.7543-0.63091.60540.66721.2764182.0344312.137627.8195
91.13780.12290.54640.83090.56490.5779-0.6735-0.54460.39850.85250.5403-0.591-0.35520.08490.26761.0858-0.3604-0.50832.23360.65960.9677180.4927315.499639.9697
101.64090.4572-1.92062.9013-2.4085.52370.6342-0.82850.11811.1514-0.6896-0.5159-0.92150.73390.00871.779-0.8915-0.33281.97790.84751.4734176.2244323.141534.8083
110.6798-0.71390.12580.96770.95375.2832-0.1768-0.00040.33520.31550.1942-0.3184-1.15151.45941.15781.2664-0.5588-0.56871.59550.84881.0861177.4511313.759531.224
121.1019-0.1067-0.86188.25732.45341.3491-0.3081-0.05350.0012-0.95070.4582-2.8094-0.30421.36690.31741.5735-0.9393-0.18582.80870.92311.8395195.5243308.236833.3614
131.4978-1.59021.05772.8932-1.20083.07271.00270.78151.6098-2.6588-0.5221-2.82181.21780.2169-0.31982.6393-0.54930.64312.27030.15852.3365209.0464285.148134.9808
142.0922-0.8622-1.33040.65470.50651.1836-0.36250.4033-0.98520.44870.2302-2.38430.19062.07310.0730.97430.1615-0.17862.7960.09733.1212200.7803297.302630.5365
153.5982.8888-4.96159.5185-5.96897.40660.5511-0.5302-0.92460.7455-0.46911.2527-0.0988-0.4428-0.03171.6122-0.17020.13013.1583-0.09252.2956206.2894303.544338.5323
161.1132-0.5638-0.86970.28330.43880.6783-0.4610.9496-1.18990.3414-0.0137-0.45580.68-0.42610.45982.1954-0.65980.67012.7503-0.71443.3454205.1879293.055223.9786
170.3018-0.1297-0.35370.05770.15680.4252-0.72930.5448-0.64810.9310.0977-0.12320.5315-0.3520.5763.926-0.05090.7982.8729-0.2434.2512215.9369280.016231.8016
181.94740.17490.96582.4474-1.31073.20140.0037-0.1838-0.2042-0.1855-0.5074-0.63-0.19250.45760.4811.29420.15-0.42422.19120.86551.2021176.6963301.511351.476
193.2622-0.3805-1.32651.75331.80212.1273-1.0315-1.8601-0.256-0.28972.15360.88480.5733-0.6187-0.99731.78810.2493-0.17962.53131.08052.7655213.189294.587445.4517
200.38680.4029-0.02680.32960.25123.1537-0.4020.11650.2754-0.2158-0.3557-0.3349-0.7350.353-0.50450.4671-0.1045-0.2070.30190.40270.5034146.2669308.17295.7954
210.264-0.1495-0.44540.9124-0.17591.3475-0.07380.2023-0.3215-0.4326-0.4703-0.3691-0.15970.81540.03520.3842-0.28120.12370.89160.68770.4684153.5321315.4595-20.1381
220.6957-0.17670.49530.9111-0.44382.2446-0.31870.41850.1322-0.07-0.165-0.3868-0.13141.2370.28810.1973-0.0009-0.12310.34170.32690.5964156.8345310.604-7.9777
231.48462.13042.67724.08955.3967.1485-0.26870.30050.0822-0.2762-0.1544-0.2839-0.29650.87470.16271.64360.03350.24751.82710.8541.0309166.9432347.7145-72.2433
243.394.31682.19356.63373.38861.73190.3887-0.5723-0.20490.5982-0.4211-1.26060.05721.51310.15651.1972-0.2435-0.20232.20550.91061.3723173.96347.8172-62.7023
252.6247-0.13541.74854.836-1.75035.8363-0.04190.40010.2011-0.4845-0.5129-0.5378-0.29650.9760.38920.75950.1252-0.0580.99850.63330.8097159.1045344.4071-63.3377
263.31062.9796-3.13385.676-2.17653.10860.686-0.7329-0.3286-0.0626-0.9971-1.2368-0.53521.10150.49921.68070.02340.14841.84530.86660.9555169.3547337.7558-61.2522
270.3503-0.07750.82520.0295-0.32933.95760.07650.65440.1922-0.2086-0.4161-0.6977-0.42720.86260.53121.471-0.08060.20711.25320.67710.7962164.0312342.1857-62.1882
280.07820.2206-0.33461.2866-2.44974.60240.0144-0.10730.09480.4132-0.0611-0.147-0.00220.22240.05161.2107-0.0315-0.02641.33170.78190.5944161.0334345.6782-62.0841
292.86050.2147-1.40018.6345-0.14024.72160.1609-0.02520.79040.2216-0.6901-1.2715-0.39890.92250.41351.1277-0.3887-0.08561.13340.81590.9269156.0831367.8219-82.4161
305.6713-0.061-1.18483.35794.16356.65390.4153-0.26490.3565-0.5798-0.5014-1.9552-0.41611.10230.09831.3348-0.0533-0.08421.95570.89261.2846165.1533364.6931-85.9991
310.6640.1139-0.05080.16740.36090.9656-0.17280.31020.55610.4479-0.1777-0.1045-0.77610.4429-0.87070.9999-0.37230.04140.75511.03770.7628148.9942349.3264-50.6293
323.07720.14010.98592.7676-0.79572.26310.14810.53350.34890.05-0.7128-0.0299-0.54420.71020.43850.348-0.1628-0.13771.39810.28361.2366142.2994364.8498-83.3326
338.4218-1.6319-1.04086.13160.91540.2139-0.57620.5983-0.1256-0.0175-0.6131-0.2671-0.5960.87721.02690.5116-0.059-0.1010.86110.42090.8069141.2684366.6432-86.5684
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 518 through 542 )
2X-RAY DIFFRACTION2chain 'B' and (resid 543 through 595 )
3X-RAY DIFFRACTION3chain 'B' and (resid 596 through 627 )
4X-RAY DIFFRACTION4chain 'B' and (resid 628 through 638 )
5X-RAY DIFFRACTION5chain 'B' and (resid 639 through 647 )
6X-RAY DIFFRACTION6chain 'B' and (resid 648 through 655 )
7X-RAY DIFFRACTION7chain 'B' and (resid 656 through 664 )
8X-RAY DIFFRACTION8chain 'D' and (resid 1 through 32 )
9X-RAY DIFFRACTION9chain 'D' and (resid 33 through 52 )
10X-RAY DIFFRACTION10chain 'D' and (resid 52A through 71 )
11X-RAY DIFFRACTION11chain 'D' and (resid 72 through 100D)
12X-RAY DIFFRACTION12chain 'D' and (resid 100E through 124 )
13X-RAY DIFFRACTION13chain 'D' and (resid 125 through 143 )
14X-RAY DIFFRACTION14chain 'D' and (resid 144 through 166 )
15X-RAY DIFFRACTION15chain 'D' and (resid 167 through 182 )
16X-RAY DIFFRACTION16chain 'D' and (resid 183 through 210 )
17X-RAY DIFFRACTION17chain 'D' and (resid 211 through 224 )
18X-RAY DIFFRACTION18chain 'E' and (resid 2 through 113 )
19X-RAY DIFFRACTION19chain 'E' and (resid 114 through 210 )
20X-RAY DIFFRACTION20chain 'G' and (resid 31 through 117 )
21X-RAY DIFFRACTION21chain 'G' and (resid 118 through 395 )
22X-RAY DIFFRACTION22chain 'G' and (resid 396 through 505 )
23X-RAY DIFFRACTION23chain 'H' and (resid 1 through 16 )
24X-RAY DIFFRACTION24chain 'H' and (resid 17 through 32 )
25X-RAY DIFFRACTION25chain 'H' and (resid 33 through 45 )
26X-RAY DIFFRACTION26chain 'H' and (resid 46 through 76 )
27X-RAY DIFFRACTION27chain 'H' and (resid 77 through 100A)
28X-RAY DIFFRACTION28chain 'H' and (resid 100B through 122 )
29X-RAY DIFFRACTION29chain 'H' and (resid 123 through 192 )
30X-RAY DIFFRACTION30chain 'H' and (resid 193 through 211 )
31X-RAY DIFFRACTION31chain 'L' and (resid 8 through 101 )
32X-RAY DIFFRACTION32chain 'L' and (resid 102 through 162 )
33X-RAY DIFFRACTION33chain 'L' and (resid 163 through 210 )

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