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- PDB-5utf: Crystal Structure of a Stabilized DS-SOSIP.6mut BG505 gp140 HIV-1... -

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Basic information

Entry
Database: PDB / ID: 5utf
TitleCrystal Structure of a Stabilized DS-SOSIP.6mut BG505 gp140 HIV-1 Env Trimer, Containing Mutations I201C-P433C (DS), L154M, Y177W, N300M, N302M, T320L, I420M in Complex with Human Antibodies PGT122 and 35O22 at 4.3 A
Components
  • (Envelope glycoprotein ...) x 2
  • 35022 Heavy chain
  • 35022 Light Chain
  • PGT122 Heavy chain
  • PGT122 Light chain
KeywordsIMMUNE SYSTEM / HIV-1 Env / stabilized Env / near-native mimic of the viral spike
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 / identical protein binding / 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: 3.503 Å
AuthorsPancera, M. / Chuang, G.-Y. / Xu, K. / Kwong, P.D.
CitationJournal: J. Virol. / Year: 2017
Title: Structure-Based Design of a Soluble Prefusion-Closed HIV-1 Env Trimer with Reduced CD4 Affinity and Improved Immunogenicity.
Authors: Chuang, G.Y. / Geng, H. / Pancera, M. / Xu, K. / Cheng, C. / Acharya, P. / Chambers, M. / Druz, A. / Tsybovsky, Y. / Wanninger, T.G. / Yang, Y. / Doria-Rose, N.A. / Georgiev, I.S. / Gorman, ...Authors: Chuang, G.Y. / Geng, H. / Pancera, M. / Xu, K. / Cheng, C. / Acharya, P. / Chambers, M. / Druz, A. / Tsybovsky, Y. / Wanninger, T.G. / Yang, Y. / Doria-Rose, N.A. / Georgiev, I.S. / Gorman, J. / Joyce, M.G. / O'Dell, S. / Zhou, T. / McDermott, A.B. / Mascola, J.R. / Kwong, P.D.
History
DepositionFeb 14, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 29, 2017Provider: repository / Type: Initial release
Revision 1.1May 10, 2017Group: Database references
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
G: Envelope glycoprotein gp120
B: Envelope glycoprotein gp41
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35022 Heavy chain
E: 35022 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)180,52427
Polymers169,1426
Non-polymers11,38121
Water0
1
G: Envelope glycoprotein gp120
B: Envelope glycoprotein gp41
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35022 Heavy chain
E: 35022 Light Chain
hetero molecules

G: Envelope glycoprotein gp120
B: Envelope glycoprotein gp41
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35022 Heavy chain
E: 35022 Light Chain
hetero molecules

G: Envelope glycoprotein gp120
B: Envelope glycoprotein gp41
L: PGT122 Light chain
H: PGT122 Heavy chain
D: 35022 Heavy chain
E: 35022 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)541,57281
Polymers507,42718
Non-polymers34,14463
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_485-y-1,x-y+3,z1
crystal symmetry operation3_145-x+y-4,-x-1,z1
Unit cell
Length a, b, c (Å)128.380, 128.380, 313.130
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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Envelope glycoprotein ... , 2 types, 2 molecules GB

#1: Protein Envelope glycoprotein gp120 /


Mass: 54191.680 Da / Num. of mol.: 1 / Mutation: L154M, Y177W, N300M, N302M, T320L, I420M
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6
#2: Protein Envelope glycoprotein gp41


Mass: 17146.482 Da / Num. of mol.: 1 / Mutation: I201C-P433C (DS)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6

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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) / 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) / Production host: Homo sapiens (human)
#5: Antibody 35022 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)
#6: Antibody 35022 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)

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Sugars , 7 types, 21 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 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
#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.: 9
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
#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 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
#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: 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.: 7
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 4.13 Å3/Da / Density % sol: 70.25 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.5
Details: 13.2% PEG 400, 6.6% PEG 8000, 0.1M. Sodium acetate/Acetic acid pH 4.5

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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 21, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.5→50 Å / Num. obs: 18609 / % possible obs: 63.2 % / Redundancy: 2.3 %
Data reduction details: The overall resolution is 4.3 angstroms, which is the highest resolution for which completeness is greater than 50% with I over sigma(I)greater than 2. DS-SOSIP.6mut ternary ...Data reduction details: The overall resolution is 4.3 angstroms, which is the highest resolution for which completeness is greater than 50% with I over sigma(I)greater than 2. DS-SOSIP.6mut ternary complex crystal diffraction data were assessed for anisotropy with the Diffraction Anisotropy Server (http://services.mbi.ucla.edu/anisoscale/), which indicates the resolution at which F over sigma drops below 3.0 along a, b, and c axes; these were 5.5 angstroms, 5.5 angstroms, 3.5 angstroms, respectively. 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.
Net I/σ(I): 4.3

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4TVP

4tvp


Resolution: 3.503→38.982 Å / SU ML: 0.63 / Cross valid method: FREE R-VALUE / σ(F): 1.39 / Phase error: 32.56 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2989 949 5.1 %
Rwork0.2155 --
obs0.2198 18600 50.79 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.503→38.982 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11210 0 754 0 11964
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00412317
X-RAY DIFFRACTIONf_angle_d0.67616884
X-RAY DIFFRACTIONf_dihedral_angle_d12.0747328
X-RAY DIFFRACTIONf_chiral_restr0.0442060
X-RAY DIFFRACTIONf_plane_restr0.0052043
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5026-3.68710.404370.2795274X-RAY DIFFRACTION5
3.6871-3.91790.3357560.2938950X-RAY DIFFRACTION19
3.9179-4.22010.33211140.26021865X-RAY DIFFRACTION38
4.2201-4.64410.36561420.23772679X-RAY DIFFRACTION54
4.6441-5.31470.31061880.22333421X-RAY DIFFRACTION69
5.3147-6.69050.31212200.24734300X-RAY DIFFRACTION86
6.6905-38.9840.24192220.16434162X-RAY DIFFRACTION83
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)
10.74110.21340.20142.0366-1.20270.9037-0.1231-0.40980.0050.56570.24550.5852-0.0759-0.9553-0.42570.5063-0.35370.60261.3579-0.35460.3476-258.165853.6212-24.1234
21.1989-0.10650.3510.40410.062.71210.1392-0.57220.01570.2871-0.1205-0.1855-0.0438-0.7053-0.01590.7515-0.23260.21450.63570.09110.4942-259.421453.07986.659
31.12280.5020.00271.1961-0.8161.9535-0.3355-0.4517-0.53440.2989-0.0927-0.27680.8111-0.24580.27260.754-0.10270.33730.36340.11530.4539-257.005639.2648-0.3269
40.39070.11570.07540.8284-1.08181.5476-0.10960.20320.089-0.41570.30030.34260.4305-0.3542-0.1640.62970.20880.29530.41680.4590.5219-258.186852.1794-40.2707
53.98830.5358-5.45510.0725-0.75528.02490.3091-0.30040.5451-0.34380.17890.1878-0.5492-1.2157-0.44481.5779-0.30290.23830.6495-0.26990.8205-261.416765.2398-16.5689
61.26550.2342-1.46410.78280.54614.7486-0.1186-0.029-0.3270.4793-0.1447-0.1010.4229-0.08650.04190.636-0.253300.1436-0.28140.5434-252.987568.1822-28.1795
71.4532-0.2493-0.42992.0618-0.24970.9159-0.32670.3171-0.1463-0.580.0887-0.45660.17640.0123-0.30240.7433-0.51750.32520.6177-0.19150.3843-247.07464.9269-48.4243
83.96640.8051-2.75453.0380.86055.29450.63520.71960.6165-1.554-0.0267-1.9848-0.61751.7847-0.64441.01510.17010.47331.996-0.37831.2975-233.31555.3467-47.7841
93.56550.3911.12994.7395-0.1540.3749-0.05130.4097-0.4918-0.28840.5244-1.11130.45631.9618-0.47520.64770.26510.46330.7922-0.12330.7214-240.547947.1101-51.1638
100.62280.22160.50871.8691-0.6752.61960.4155-0.2237-0.27220.3636-0.2913-0.39540.2795-0.08860.18380.7623-0.14040.29180.51920.45250.5675-243.153349.7425-41.9695
112.319-0.92741.26020.5182-0.34830.8592-0.0813-0.12690.11970.1798-0.4811-0.8448-0.10920.26620.34630.3527-0.45860.11750.8331-0.0980.9153-238.07866.0977-43.3161
120.00520-0.00170.00650.00610.0040.19210.08520.08770.10590.052-0.043-0.0983-0.0446-0.13141.6040.00810.51340.895-0.02360.8757-243.306180.6716-54.4929
137.62130.82492.76252.9636-0.00082.8862-0.0725-0.61070.83010.282-0.77570.20870.0214-0.20090.69671.5972-0.21290.36760.6236-0.14390.7013-293.395336.602935.7732
140.86150.4935-0.42850.5619-0.96092.1145-0.00980.48570.1172-0.22750.03460.03630.2905-0.04280.08381.4242-0.35560.63461.03730.29940.7619-291.550126.388434.8287
150.7009-0.13750.48991.36040.99641.255-0.522-0.0253-0.0410.0634-0.13550.30610.24660.1042-0.23860.7883-0.21560.35140.48860.19550.6-288.261832.173738.6412
165.74052.581-6.33061.3428-3.07597.2669-0.18670.69050.3094-0.39110.62550.28660.5339-1.0113-0.33671.4291-0.6330.81161.3017-0.46521.7799-308.575832.67648.3924
173.4284-0.374-0.88341.91041.11341.4901-0.4927-0.2471-0.76750.80820.74840.16190.5360.2442-0.20661.6234-0.12120.08450.48610.03721.1397-307.281528.212274.5235
182.69880.9292-1.17843.9389-2.23832.1447-0.37610.0116-0.9179-0.6868-0.1526-0.3591.1890.17430.52091.42870.06120.44390.46480.23381.0122-303.652127.818263.1923
195.9322-2.7711-1.69387.5013-0.21155.9296-0.5811-1.2987-0.05641.34350.3580.19551.32190.09430.21511.91190.2510.57351.3089-0.35020.9635-311.346529.994781.5751
204.2834-2.69011.3413.4673-1.72691.1909-0.895-0.6614-0.64420.7530.26680.05080.5043-0.31740.49931.19780.57940.46361.06050.1010.9592-316.686230.020472.8353
210.206-0.2740.60852.05091.50654.9062-0.3191-0.3492-0.4760.351-0.3739-0.24841.41120.37980.56211.58870.04260.42351.57650.70461.012-280.26516.234758.0654
221.11751.02920.72281.85572.01382.96740.2858-0.3273-0.9741-0.1078-0.5097-0.89491.35350.37340.37552.04010.13150.80720.82320.3471.4541-276.507910.224248.6694
232.2506-0.6782-1.05946.84371.7255.4983-0.6174-0.5675-1.0503-0.3945-0.3684-0.74491.51790.95280.71280.68670.23390.48791.04840.35790.8761-277.282222.562146.5282
242.0098-0.8364-0.98290.41560.71861.8967-0.0109-0.3592-0.2682-0.5057-0.0005-0.48650.0663-0.17360.071.3026-0.37060.55441.91030.49961.0119-268.813722.739749.3977
254.53322.5198-2.11261.446-0.7435.07970.127-0.5392-0.8231-0.0117-0.1369-0.62370.35750.14330.27981.2064-0.18520.37721.31150.80561.2566-273.150717.754555.3993
260.6625-0.2709-0.04431.5634-0.57160.2424-0.3162-0.553-0.57640.4559-0.01760.21540.23370.15260.2521.3223-0.48140.33340.90240.11540.7685-279.92820.864940.3119
270.899-0.18550.25991.2054-0.0731.35880.01050.0036-0.14070.05620.0536-0.14560.15980.11170.10190.933-0.26040.50851.19350.24750.7533-273.585126.389127.2771
281.68180.54151.80792.55670.14562.0174-0.6012-0.6264-0.02670.24210.07320.7954-0.55940.21340.15651.33120.19770.52681.19190.52270.9268-292.611818.432366.0778
292.0938-1.7586-1.01092.0463-0.2692.8404-0.3757-0.5183-0.56690.36530.05980.49520.31130.58770.3722.5917-0.24610.78060.9485-0.03051.1333-298.071716.976869.409
307.70470.9361-1.65962.5273-1.89983.3542-0.6130.0035-1.42380.24430.03020.4350.5809-0.50990.69051.2922-0.14520.7441.27920.10120.8928-299.782618.99966.1702
316.02341.0283.50134.16221.72493.86260.5138-0.6893-0.31020.2887-0.18141.03470.89520.4584-0.13871.9560.02990.5621.0748-0.02331.0308-308.668711.563668.5962
323.1379-1.83652.25167.3208-0.16143.6360.731-0.2768-1.35190.3662-0.32930.27780.9609-0.176-0.22012.39360.06790.69550.68530.20071.7107-296.73939.196771.6441
332.0864-0.45710.16590.46080.33761.7641-0.06060.2988-0.49320.0586-0.1015-0.22280.9504-0.1460.05421.43390.38260.25710.6679-0.27470.9329-242.8221.4206-42.7517
341.2284-0.6323-0.29863.75790.0880.4727-0.24130.208-0.5883-0.4931-0.02880.45310.35780.00180.31721.7024-0.32170.65920.3061-0.09690.8881-250.328120.4938-52.3237
352.0889-0.9661-1.13153.2644.71727.808-0.14960.1685-0.2942-0.2561-0.22340.01310.1686-0.30520.20141.20190.37170.61780.5834-0.01670.6621-246.314127.6062-36.8138
362.6904-0.74440.45434.29634.65865.6596-0.91110.3518-1.3262-0.19070.88920.2761.61670.20270.10892.0357-0.29180.62531.1801-0.0690.9353-244.091212.6117-52.5018
370.92210.7161-0.79550.5565-0.56292.1662-0.2780.0228-0.4908-0.04950.0653-0.13490.60520.08850.51971.3401-0.10660.80580.4516-0.03240.8265-243.046627.9453-51.0336
384.37151.69566.07784.0882.0318.54020.4519-0.4157-0.5981-0.7210.7629-0.32240.16120.0469-1.04831.4260.0456-0.08690.8076-0.0471.6159-225.2727-0.2267-45.8818
390.51060.2297-0.19410.1128-0.15210.4981.1237-0.3249-0.1668-0.47610.1558-0.5889-0.11170.5092-1.17732.799-0.330.71021.0037-0.05413.0369-205.688510.435-49.5862
403.40875.3380.59318.35140.92720.1018-0.7787-0.26250.3049-0.2880.6169-1.0780.70490.49780.08612.09670.46620.20430.9392-0.31832.3707-220.247211.8863-45.2718
417.3145-3.1268-1.48034.1502-3.56266.7235-0.41820.3845-0.7853-1.12320.8094-1.54641.2120.6376-0.27081.81760.1250.43130.6828-0.03841.996-222.8474.1511-53.3402
421.8722-0.27061.5415.76951.96472.9445-0.80330.04560.1675-0.03580.0847-1.73750.74251.55330.65591.34430.3387-0.25951.8236-0.06683.2714-203.109615.0994-39.5827
437.5441-7.6154.819.0076-2.40529.69720.0724-0.7291-2.5098-0.09160.1197-1.17692.40990.2652-0.09232.0411-0.0150.36990.94770.12162.0074-222.08166.5701-37.8753
442.82620.82893.49958.22023.04124.842-0.48870.9369-1.1235-1.49191.1167-1.3640.59821.2581-0.55193.24030.1335-0.19592.9145-0.7492.3974-197.94086.9859-46.1512
452.5336-1.54980.16782.07510.37474.234-0.09420.807-0.2499-1.2021-0.1977-0.63880.74760.60180.01381.4878-0.04570.76320.8804-0.28191.0513-238.040832.945-66.8186
461.31430.4849-1.20081.7984-1.32583.92810.2848-1.10690.1322-0.8862-0.2239-1.1159-0.23231.59480.03191.94970.09271.09381.22210.09431.3258-231.069930.4863-64.0552
470.7110.30241.02592.1621-1.0792.52510.80351.42860.1102-0.4024-0.9168-1.65620.76941.00690.15811.43460.08810.71351.5642-0.19012.1065-218.805211.0281-61.1521
481.68561.247-0.68461.19560.12821.7630.20970.4944-0.4782-0.4375-0.6916-1.69190.74460.56940.57131.92480.76340.96312.18410.42472.8854-208.59090.3659-61.6168
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 258 )
3X-RAY DIFFRACTION3chain 'G' and (resid 259 through 503 )
4X-RAY DIFFRACTION4chain 'B' and (resid 518 through 544 )
5X-RAY DIFFRACTION5chain 'B' and (resid 545 through 572 )
6X-RAY DIFFRACTION6chain 'B' and (resid 573 through 595 )
7X-RAY DIFFRACTION7chain 'B' and (resid 596 through 610 )
8X-RAY DIFFRACTION8chain 'B' and (resid 611 through 615 )
9X-RAY DIFFRACTION9chain 'B' and (resid 616 through 622 )
10X-RAY DIFFRACTION10chain 'B' and (resid 623 through 637 )
11X-RAY DIFFRACTION11chain 'B' and (resid 638 through 650 )
12X-RAY DIFFRACTION12chain 'B' and (resid 651 through 661 )
13X-RAY DIFFRACTION13chain 'L' and (resid 8 through 33 )
14X-RAY DIFFRACTION14chain 'L' and (resid 34 through 69 )
15X-RAY DIFFRACTION15chain 'L' and (resid 70 through 101 )
16X-RAY DIFFRACTION16chain 'L' and (resid 102 through 114 )
17X-RAY DIFFRACTION17chain 'L' and (resid 115 through 162 )
18X-RAY DIFFRACTION18chain 'L' and (resid 163 through 181 )
19X-RAY DIFFRACTION19chain 'L' and (resid 182 through 198 )
20X-RAY DIFFRACTION20chain 'L' and (resid 199 through 210 )
21X-RAY DIFFRACTION21chain 'H' and (resid 1 through 16 )
22X-RAY DIFFRACTION22chain 'H' and (resid 17 through 32 )
23X-RAY DIFFRACTION23chain 'H' and (resid 33 through 56 )
24X-RAY DIFFRACTION24chain 'H' and (resid 57 through 72 )
25X-RAY DIFFRACTION25chain 'H' and (resid 73 through 87 )
26X-RAY DIFFRACTION26chain 'H' and (resid 88 through 100A)
27X-RAY DIFFRACTION27chain 'H' and (resid 100B through 100P)
28X-RAY DIFFRACTION28chain 'H' and (resid 100Q through 132 )
29X-RAY DIFFRACTION29chain 'H' and (resid 133 through 152 )
30X-RAY DIFFRACTION30chain 'H' and (resid 153 through 173 )
31X-RAY DIFFRACTION31chain 'H' and (resid 174 through 191 )
32X-RAY DIFFRACTION32chain 'H' and (resid 192 through 211 )
33X-RAY DIFFRACTION33chain 'D' and (resid 1 through 33 )
34X-RAY DIFFRACTION34chain 'D' and (resid 34 through 71 )
35X-RAY DIFFRACTION35chain 'D' and (resid 72 through 82 )
36X-RAY DIFFRACTION36chain 'D' and (resid 82A through 94 )
37X-RAY DIFFRACTION37chain 'D' and (resid 95 through 111 )
38X-RAY DIFFRACTION38chain 'D' and (resid 112 through 124 )
39X-RAY DIFFRACTION39chain 'D' and (resid 125 through 143 )
40X-RAY DIFFRACTION40chain 'D' and (resid 144 through 166 )
41X-RAY DIFFRACTION41chain 'D' and (resid 167 through 182 )
42X-RAY DIFFRACTION42chain 'D' and (resid 183 through 194 )
43X-RAY DIFFRACTION43chain 'D' and (resid 195 through 210 )
44X-RAY DIFFRACTION44chain 'D' and (resid 211 through 224 )
45X-RAY DIFFRACTION45chain 'E' and (resid 2 through 75 )
46X-RAY DIFFRACTION46chain 'E' and (resid 76 through 91 )
47X-RAY DIFFRACTION47chain 'E' and (resid 92 through 171 )
48X-RAY DIFFRACTION48chain 'E' and (resid 172 through 210 )

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