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- PDB-5cjx: Crystal structure of 8ANC195 Fab in complex with BG505 SOSIP.664 ... -

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Basic information

Entry
Database: PDB / ID: 5cjx
TitleCrystal structure of 8ANC195 Fab in complex with BG505 SOSIP.664 HIV-1 Env trimer
Components
  • (8ANC195 G52K5 ...) x 2
  • BG505 Env gp120
  • BG505 Env gp41
KeywordsVIRAL PROTEIN/IMMUNE SYSTEM / HIV-1 Env trimer / IG fold / antibody / 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 / 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 speciesHomo sapiens (human)
Human immunodeficiency virus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.584 Å
AuthorsScharf, L. / Bjorkman, P.J.
Funding support United States, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)HIVRAD P01 AI100148 United States
Bill & Melinda Gates Foundation1040753 United States
American Cancer SocietyPF-13-076-01-MPC United States
CitationJournal: Cell / Year: 2015
Title: Broadly Neutralizing Antibody 8ANC195 Recognizes Closed and Open States of HIV-1 Env.
Authors: Louise Scharf / Haoqing Wang / Han Gao / Songye Chen / Alasdair W McDowall / Pamela J Bjorkman /
Abstract: The HIV-1 envelope (Env) spike contains limited epitopes for broadly neutralizing antibodies (bNAbs); thus, most neutralizing antibodies are strain specific. The 8ANC195 epitope, defined by crystal ...The HIV-1 envelope (Env) spike contains limited epitopes for broadly neutralizing antibodies (bNAbs); thus, most neutralizing antibodies are strain specific. The 8ANC195 epitope, defined by crystal and electron microscopy (EM) structures of bNAb 8ANC195 complexed with monomeric gp120 and trimeric Env, respectively, spans the gp120 and gp41 Env subunits. To investigate 8ANC195's gp41 epitope at higher resolution, we solved a 3.58 Å crystal structure of 8ANC195 complexed with fully glycosylated Env trimer, revealing 8ANC195 insertion into a glycan shield gap to contact gp120 and gp41 glycans and protein residues. To determine whether 8ANC195 recognizes the CD4-bound open Env conformation that leads to co-receptor binding and fusion, one of several known conformations of virion-associated Env, we solved EM structures of an Env/CD4/CD4-induced antibody/8ANC195 complex. 8ANC195 binding partially closed the CD4-bound trimer, confirming structural plasticity of Env by revealing a previously unseen conformation. 8ANC195's ability to bind different Env conformations suggests advantages for potential therapeutic applications.
History
DepositionJul 15, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 23, 2015Provider: repository / Type: Initial release
Revision 1.1Sep 6, 2017Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list
Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.occupancy / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_seq_id_2 / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Sep 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 8ANC195 G52K5 heavy chain, IG gamma-1 chain
B: BG505 Env gp41
C: 8ANC195 G52K5 light chain
D: 8ANC195 G52K5 heavy chain, IG gamma-1 chain
E: 8ANC195 G52K5 light chain
G: BG505 Env gp120
H: 8ANC195 G52K5 heavy chain, IG gamma-1 chain
J: BG505 Env gp41
K: BG505 Env gp120
L: 8ANC195 G52K5 light chain
X: BG505 Env gp41
Y: BG505 Env gp120
hetero molecules


Theoretical massNumber of molelcules
Total (without water)377,12434
Polymers361,87212
Non-polymers15,25222
Water0
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area63960 Å2
ΔGint24 kcal/mol
Surface area124910 Å2
MethodPISA
Unit cell
Length a, b, c (Å)117.739, 195.224, 119.094
Angle α, β, γ (deg.)90.00, 101.60, 90.00
Int Tables number4
Space group name H-MP1211

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Components

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Protein , 2 types, 6 molecules BJXGKY

#2: Protein BG505 Env gp41


Mass: 17146.482 Da / Num. of mol.: 3 / Fragment: UNP residues 509-661 / Mutation: I559P, T605C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Cell line (production host): HEK293-6E / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6
#4: Protein BG505 Env gp120


Mass: 53864.086 Da / Num. of mol.: 3 / Fragment: UNP residues 32-505 / Mutation: T332N, A501C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Cell line (production host): HEK293-6E / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6

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Antibody , 2 types, 6 molecules ADHCEL

#1: Antibody 8ANC195 G52K5 heavy chain, IG gamma-1 chain


Mass: 26153.283 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK293-6 / Production host: Homo sapiens (human)
#3: Antibody 8ANC195 G52K5 light chain


Mass: 23460.047 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Cell line (production host): HEK293-6E / Production host: Homo sapiens (human)

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Sugars , 7 types, 22 molecules

#5: 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.: 2
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
#6: 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.: 5
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
#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.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-6[DManpa1-3]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-i1_i2-j1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#8: Polysaccharide alpha-D-mannopyranose-(1-2)-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.: 2
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
#9: 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.: 2
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
#10: 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
#11: 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.: 6
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: 3.71 Å3/Da / Density % sol: 66.8 %
Crystal growTemperature: 298 K / Method: vapor diffusion / pH: 8
Details: 0.1 M Tris, pH 8.0, 15% PEG3350, 2% v/v 1,4-dioxane

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 7, 2014
RadiationMonochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 3.584→29.735 Å / Num. all: 61166 / Num. obs: 61166 / % possible obs: 98.9 % / Redundancy: 3.4 % / Biso Wilson estimate: 130.23 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.071 / Rpim(I) all: 0.045 / Net I/σ(I): 14.4 / Num. measured all: 201456
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured allNum. unique allCC1/2Rpim(I) all% possible all
3.584-3.733.20.7531.71295941080.5540.49288.9
15.84-29.763.30.01666.821216450.9990.01185.1

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation7.19 Å29.74 Å
Translation7.19 Å29.74 Å

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Processing

Software
NameVersionClassification
PHENIX(1.10pre_2100: ???)refinement
Aimless0.3.11data scaling
PHASER2.5.6phasing
PDB_EXTRACT3.15data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entries 4TVP & 4P9M

4tvp

4p9m


Resolution: 3.584→29.735 Å / SU ML: 0.54 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 30.52 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2862 2014 3.29 %
Rwork0.2386 --
obs0.2401 61155 99.03 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.584→29.735 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms21283 0 1016 0 22299
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00722893
X-RAY DIFFRACTIONf_angle_d0.85931495
X-RAY DIFFRACTIONf_dihedral_angle_d10.09413471
X-RAY DIFFRACTIONf_chiral_restr0.0493920
X-RAY DIFFRACTIONf_plane_restr0.0053880
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5835-3.6730.32151210.3413779X-RAY DIFFRACTION88
3.673-3.77210.36831510.32114199X-RAY DIFFRACTION100
3.7721-3.88290.39641440.31624246X-RAY DIFFRACTION100
3.8829-4.00790.3581440.29764250X-RAY DIFFRACTION100
4.0079-4.15080.30051490.27294254X-RAY DIFFRACTION100
4.1508-4.31650.28251410.24244251X-RAY DIFFRACTION100
4.3165-4.51230.28291470.2294228X-RAY DIFFRACTION100
4.5123-4.74930.25621450.22084288X-RAY DIFFRACTION100
4.7493-5.04550.24761470.20964244X-RAY DIFFRACTION100
5.0455-5.43290.26681420.21424278X-RAY DIFFRACTION100
5.4329-5.97570.27281470.23724268X-RAY DIFFRACTION100
5.9757-6.83120.30711470.2384243X-RAY DIFFRACTION100
6.8312-8.57230.29491460.22324286X-RAY DIFFRACTION100
8.5723-29.73620.26341430.22114327X-RAY DIFFRACTION99
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.86766.378-1.26177.0969-1.84680.83930.5062-2.54292.00060.5608-0.55590.7311-0.28130.31840.20271.5210.49640.26211.5873-0.24211.2609-5.833123.207777.4994
26.0184-0.5041-2.14024.50770.129.0274-0.2404-0.0079-0.0812-0.28010.46480.2033-0.9331-1.0449-0.26261.06550.4710.04561.11620.0110.7569-5.464521.992867.0548
31.21231.2568-1.95330.7517-3.0653.28190.4208-0.71960.4890.44870.58150.4008-0.3714-0.6098-1.00941.49490.38630.26951.61840.08060.87420.198618.817368.6916
44.0744-3.5044-1.3245.1692-1.19738.3606-0.22251.0977-0.1331-0.43960.0926-0.16590.27870.63140.10911.03440.27750.17181.542-0.01710.8186-2.92824.833198.8371
58.2819-2.98082.36129.4977-2.99660.7170.44810.30650.70430.0708-0.5034-0.0052-1.07170.86230.0511.4310.4690.16251.51360.07470.8253-1.33785.2834105.9256
63.89635.4024.80945.62161.67844.26870.84630.0484-0.47581.0134-0.2346-1.01640.4597-0.6289-1.04230.8917-0.02090.04691.142-0.10931.471934.209330.50328.4708
73.55193.41335.28713.38015.03525.4954-0.1895-0.0103-0.7476-0.94430.2215-1.4596-1.54940.362-0.02361.2719-0.1899-0.13530.8299-0.07541.018727.388431.135722.1842
85.18460.9736-3.38484.99314.65356.0614-0.14170.4911-0.0875-1.13250.2224-0.0397-0.1407-0.3502-0.18530.67-0.0193-0.07720.86560.13480.680915.667128.34210.9221
97.6301-6.31812.95871.9881-6.64364.867-1.7628-2.2869-1.11141.01151.9404-0.333-0.112-3.0067-0.31450.84460.00720.22421.14070.22731.01210.708426.864913.7485
106.66245.9844-1.59055.1328-1.19441.82532.15113.55930.6121.34632.26340.1336-1.2089-2.8937-2.46391.5389-0.2195-0.1171.1689-0.09360.97998.5919.272821.2966
115.8751-1.23811.83965.27331.55556.15140.2533-1.7378-1.11840.1043-0.1753-0.19241.01640.75490.08081.28220.42550.21431.67180.34480.784211.3093.381165.5662
126.1952-0.453-2.87181.307-1.85033.3608-1.065-1.6850.62481.97141.03-0.47110.90631.2057-0.01421.54850.6344-0.01911.6181-0.17350.827615.595411.092466.3975
133.815-0.49544.52773.7741-1.36357.2031-0.3233-0.2943-0.35440.06180.2270.0221-0.6456-0.23640.20651.28290.3670.15571.44560.02230.71869.67938.510468.3832
146.2230.42082.13831.4743-3.28976.0172-0.24430.6172-0.9748-0.751-0.15020.0691.4281.6320.44611.4750.45970.18861.2427-0.15810.90591.6716-6.113892.65
158.4331.4167-2.58634.7272-6.92968.0882-0.31390.3734-2.1492-2.0638-0.35930.3771.676-0.15530.76361.70690.0810.13181.3377-0.22641.1604-4.0333-13.85696.2358
163.9483-0.0232-2.20362.42471.69543.53070.1776-0.59330.50480.3653-0.3591-0.91290.23451.10440.30860.73470.1221-0.23091.67570.11911.495982.02119.621228.6719
173.0626-3.3687-4.11983.87644.71885.3227-0.4793-1.4003-0.02030.24360.91010.42460.72030.4809-0.17670.9550.2737-0.26161.5020.02881.304174.1812-0.219731.488
184.56540.2795-2.35253.0585-5.72632.4779-0.0213-3.0919-0.03680.329-3.1797-0.6807-0.6633.74011.48520.87740.7199-0.78553.0633-0.04621.498879.506512.329140.0708
191.895-0.0363-8.32273.68381.41366.6126-1.6787-0.7006-1.24480.2381-0.34852.7890.5728-0.37821.67020.94120.5404-0.0992.07630.20921.573387.0781-0.076528.8794
207.2761-2.0848-3.14987.8156-0.66546.5557-0.6204-2.8365-1.1586-0.3246-0.69950.0835-1.1691.37391.16860.89860.1409-0.1341.8419-0.10291.047869.35712.76126.524
218.3335-0.1978-2.8054-0.4162-0.4440.6944-0.8359-1.4034-0.0486-0.1860.0074-0.1090.13760.34470.87050.87790.0142-0.13652.29990.31181.77996.79067.159615.6513
223.71361.2983-0.78094.3728-4.80495.1935-0.7918-0.2422-0.6140.77221.88770.4602-0.655-2.0696-1.16831.08420.2170.05431.84980.48622.0965105.60659.402110.8403
238.48544.4029-5.16477.38751.61778.0892-0.92820.32-1.1534-2.47111.93540.7484-4.5317-2.7246-0.65841.33660.0414-0.03361.40140.64721.806113.934216.0472-2.0323
247.6276-0.1679-1.49316.09243.58592.20211.4117-0.8252-0.05040.0745-0.01070.9974-2.4005-3.3975-1.23311.31270.1128-0.22432.2818-0.00061.5333115.063411.121312.9967
256.73224.8623-5.67254.7917-3.12997.16930.0050.5867-1.0868-0.4649-0.3786-0.64410.19-0.12980.30850.7520.12280.13871.68840.14591.860771.25349.86137.2973
260.24740.41640.01683.60992.16461.5519-1.78810.88115.87433.05120.17161.3795-2.32562.3760.3748-1.7606-1.6492-0.57291.48570.99333.566373.041620.160814.8282
276.55590.0209-3.5913-0.62131.45745.71210.12841.41111.3479-0.314-0.0072-0.5454-0.34010.8172-0.10110.7509-0.03420.12631.78110.43171.644874.976913.0977.2202
289.8183-3.81111.02744.37891.67923.09480.86730.8639-0.11930.5269-0.5749-0.58050.6530.1216-0.21271.2879-0.3586-0.30051.89680.27492.104105.07510.4148-2.7831
292.12962.434-1.46543.2106-2.72242.5693-1.7986-0.5749-1.11040.64873.26222.3109-0.1804-1.6611-1.2251.3284-0.31560.06682.77180.58921.746195.83169.28931.5131
305.64711.06044.48836.28381.27993.72561.0101-0.3924-1.06520.2720.78370.49551.10060.6999-1.90921.240.0247-0.1152.3060.57361.4677105.4044-3.299-6.7256
313.09552.98451.65493.95882.1282.35880.6679-0.32050.38261.2036-0.1227-0.88730.19490.3757-0.56441.0796-0.1786-0.08141.0362-0.22051.586841.475950.430518.755
320.72122.52953.46651.86442.8512.452-0.6753-0.54170.8415-0.7045-0.04240.71510.5987-0.86570.68461.6784-0.4553-0.16251.3135-0.23382.051956.473872.162838.4437
336.46660.88813.03763.02353.88839.318-0.04780.6064-0.5531-0.47411.0682-2.3153-1.42921.9081-0.92950.9592-0.27090.09171.017-0.32611.848542.895647.101110.5333
340.90763.96321.92555.35213.06160.8735-0.06550.00740.2757-0.91050.0312-0.7777-0.770.4269-0.04511.0723-0.03680.32070.8933-0.00871.816742.963656.765.0713
350.96856.26943.0510.30281.18194.6463-0.76790.5061-0.031-0.35010.3657-0.1063-2.67321.88870.22921.30090.1889-0.29341.588-0.24541.706760.724565.410522.6988
367.40873.06154.78793.9878-0.76222.4272-1.48841.14032.8066-0.06170.2470.1647-0.26350.25171.46791.6208-0.6134-0.06491.52320.46182.32548.542271.3782-0.0157
371.9095-1.9879-0.42473.3845-4.39074.26690.7816-0.7111-0.37610.6081.35311.7411-1.9489-1.3919-2.1361.5479-0.74510.12151.56520.17842.612155.698872.30127.8702
383.96340.515-0.82055.2434-0.52064.1139-1.55211.4735-0.3336-0.8011.8398-2.27641.7939-0.5196-0.15832.1484-0.86510.0621.7808-0.44442.036953.543167.855127.8919
399.65170.89991.90631.16982.41447.0929-0.78980.69221.75981.0953-0.286-1.4941-2.36061.26220.96951.6534-0.56660.15560.90790.02451.874548.886469.64275.066
408.56354.29241.71949.37860.14432.30520.29540.37090.8060.8427-0.1236-0.5335-0.59390.5453-0.09911.1314-0.1267-0.07490.8121-0.01080.606931.752142.93519.8742
412.82660.18672.45550.5535-1.94522.85160.07581.28211.1302-1.1818-0.3236-0.5949-0.0610.63010.03291.7860.22940.46761.21320.31771.362614.534467.8952-18.0216
423.40710.38942.28982.6692-2.18372.4740.602-0.00280.8221-0.0666-0.9536-0.67460.51150.02830.25931.00380.10790.29810.9160.24250.973816.377458.2965-11.4212
433.10020.37810.09668.9164-5.04062.81640.54520.14550.1723-0.5869-1.0145-0.860.72050.36310.36911.38840.02970.20911.1370.40871.119523.060956.5246-15.2097
441.58490.437-0.02946.67991.87359.53740.64560.80830.3095-0.2588-0.6665-0.246-0.3205-0.2180.08090.98060.31760.41791.02260.36820.910716.135255.6116-11.4582
452.258-3.39592.84028.0756-2.33450.52630.99270.73450.3478-1.0075-1.87670.93530.3172.18010.55481.40620.170.18211.01640.47791.26299.872263.364-16.3344
468.1153-6.07310.02684.0066-2.13055.1340.28030.7438-1.3338-0.5224-0.47170.6732-0.0946-0.0349-0.06331.20790.14280.00610.6376-0.02170.6414-14.343781.6996-23.396
475.3536-0.9334-0.96436.3697-3.1756.6339-1.0541-0.7705-0.8202-0.39350.2054-0.35750.92430.83080.95641.250.05410.13620.9650.12230.9469-6.435277.9652-18.7219
489.6837-4.06861.77285.3476-5.62816.9106-0.914-0.59961.1229-0.3741-0.0456-0.9551-0.03670.66840.820.85920.1379-0.06240.87130.04880.9213-11.056786.2629-19.0579
497.51935.5298-1.98133.479-0.17819.4285-0.40460.08190.6242-1.13520.05970.615-2.01650.30190.29721.28630.1042-0.09511.1022-0.19840.73657.305324.006830.9958
505.31364.732-0.15223.20912.99377.3644-0.447-0.67411.2031-0.02310.53090.637-0.40840.10410.18540.82920.0452-0.06660.896-0.38451.001825.963429.417432.8464
514.1522-3.86143.41287.1611-0.94454.4439-0.3496-0.69790.11730.47610.55790.2643-0.4575-0.8066-0.19880.64060.10870.09520.69070.01190.61269.7629.639839.8649
521.98213.0229-2.41094.1715-3.98623.4751-1.1796-1.64790.5483-0.15931.6341-1.6964-1.10661.0363-0.28970.83530.0875-0.13791.1522-0.26110.753823.63387.983637.5366
533.2524-2.042-0.2515.64574.99845.2713-2.7742-0.8125-0.2470.05450.95560.114-0.66260.53131.87111.6676-0.13270.38030.973-0.20151.00730.8898-1.448622.1407
542.17551.3681-0.73115.4119-1.31611.0960.0648-0.3911.17540.91770.09940.0374-1.283-0.1887-0.09271.65750.1857-0.1020.9001-0.18661.265919.873547.146543.8946
552.82920.67890.45261.2517-0.19760.886-0.2078-0.47191.31960.204-0.1302-0.0196-1.10890.00970.31541.86950.1111-0.01810.9999-0.29541.449814.359356.182149.4697
563.4468-0.31510.09323.93091.5077-0.1673-0.87990.061-0.40370.65250.4466-0.43370.0755-0.18940.47832.02680.3446-0.09251.1673-0.41921.51899.38965.459556.6782
572.30050.6383-0.7601-0.5754-3.60920.38270.1511-0.5981.15390.424-0.19430.8899-1.36650.13190.01751.18560.1857-0.10841.0998-0.43181.182113.307846.285648.5312
589.2293-4.4467-4.38623.64521.46058.9925-0.320.7632-0.25160.42670.04440.88441.6072-1.0264-0.00531.13550.22050.1460.89330.22540.7059-6.564750.7773-4.6355
595.6998-1.46750.08617.2342-1.94623.96290.81440.6583-0.0467-0.5234-0.507-0.28010.64-0.0164-0.31641.07040.31240.14310.94260.350.90622.173345.6743-3.8336
602.9594-2.16034.10253.9096-4.17028.593-0.218-0.83241.63631.88791.3562-0.2721-2.7189-0.4714-0.69881.64450.09820.43280.73910.33191.35115.122556.09492.6123
618.9378-7.7114-4.05754.52794.16543.5121-0.1921-0.6538-0.12390.79040.45950.337-0.31490.0351-0.20751.22360.17370.16240.95170.3371.1098-2.090652.02630.6894
623.0528-4.82383.58269.8659-5.13362.0227-0.0639-0.0403-0.1245-1.06570.1230.56790.22740.4142-0.05021.12130.09920.01310.85430.08650.8478-10.373565.1203-16.314
637.7881-2.0945-3.09678.8648-1.67993.5685-0.22690.8058-1.4821-1.69750.51931.54592.1817-1.2563-0.61691.518-0.1981-0.08770.79260.08111.3556-21.402469.5277-22.6192
642.6661-4.3783-1.7874.04884.06571.0296-1.4168-0.36870.98940.8931-0.36831.2232-0.40280.1381.27661.5147-0.0356-0.38451.1596-0.49421.552840.590913.116935.0381
654.07711.1779-0.01472.14296.30684.2806-0.91920.35571.0851.389-0.0979-0.9020.49070.52041.07691.15530.0401-0.3381.0935-0.29071.370136.96526.977128.3278
663.67211.52722.83236.57523.47484.97310.27640.07770.26680.29370.2095-0.60860.50290.9788-0.53550.6532-0.015-0.08630.95450.0060.813745.68337.29217.5299
673.27341.93321.05923.5106-2.52623.84470.7862-0.2148-0.4555-2.6412-1.0467-1.17312.05671.1047-0.10131.35550.2134-0.21590.9547-0.23131.423626.28512.13493.6252
683.74050.2089-0.32745.2321-1.19525.35170.6595-0.93520.78961.667-0.2468-0.1025-1.0996-0.3459-0.35661.08340.0023-0.00051.2839-0.22861.005842.688818.693337.7925
69-0.5252-0.7239-0.05453.7817-0.26341.3928-0.0721-0.29990.34751.46190.0141-0.6914-0.56040.27050.02941.68310.0362-0.481.5538-0.59811.674754.289941.962653.6696
70-0.5887-1.9553-3.46325.02411.15611.5546-0.8327-1.21530.2621.09410.7064-0.02360.03441.2142-0.04871.5680.0149-0.62421.8419-0.44661.471264.698732.502561.2155
710.9265-1.1667-1.0751.9394-0.41151.3708-0.2779-1.04920.97331.13980.3363-1.0105-0.87090.9038-0.07611.4697-0.0853-0.47131.5437-0.48981.582559.13931.660852.638
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 17 )
2X-RAY DIFFRACTION2chain 'A' and (resid 18 through 87 )
3X-RAY DIFFRACTION3chain 'A' and (resid 88 through 119 )
4X-RAY DIFFRACTION4chain 'A' and (resid 120 through 175 )
5X-RAY DIFFRACTION5chain 'A' and (resid 176 through 213 )
6X-RAY DIFFRACTION6chain 'B' and (resid 519 through 571 )
7X-RAY DIFFRACTION7chain 'B' and (resid 572 through 600 )
8X-RAY DIFFRACTION8chain 'B' and (resid 601 through 638 )
9X-RAY DIFFRACTION9chain 'B' and (resid 639 through 650 )
10X-RAY DIFFRACTION10chain 'B' and (resid 651 through 664 )
11X-RAY DIFFRACTION11chain 'C' and (resid 1 through 38 )
12X-RAY DIFFRACTION12chain 'C' and (resid 39 through 75 )
13X-RAY DIFFRACTION13chain 'C' and (resid 76 through 101 )
14X-RAY DIFFRACTION14chain 'C' and (resid 102 through 172 )
15X-RAY DIFFRACTION15chain 'C' and (resid 173 through 213 )
16X-RAY DIFFRACTION16chain 'D' and (resid 1 through 51 )
17X-RAY DIFFRACTION17chain 'D' and (resid 52 through 66 )
18X-RAY DIFFRACTION18chain 'D' and (resid 67 through 77C)
19X-RAY DIFFRACTION19chain 'D' and (resid 77D through 87 )
20X-RAY DIFFRACTION20chain 'D' and (resid 88 through 100F)
21X-RAY DIFFRACTION21chain 'D' and (resid 100G through 143 )
22X-RAY DIFFRACTION22chain 'D' and (resid 144 through 177 )
23X-RAY DIFFRACTION23chain 'D' and (resid 178 through 194 )
24X-RAY DIFFRACTION24chain 'D' and (resid 195 through 213 )
25X-RAY DIFFRACTION25chain 'E' and (resid 1 through 38 )
26X-RAY DIFFRACTION26chain 'E' and (resid 39 through 61 )
27X-RAY DIFFRACTION27chain 'E' and (resid 62 through 113 )
28X-RAY DIFFRACTION28chain 'E' and (resid 114 through 155 )
29X-RAY DIFFRACTION29chain 'E' and (resid 156 through 174 )
30X-RAY DIFFRACTION30chain 'E' and (resid 175 through 213 )
31X-RAY DIFFRACTION31chain 'G' and (resid 33 through 162 )
32X-RAY DIFFRACTION32chain 'G' and (resid 163 through 208 )
33X-RAY DIFFRACTION33chain 'G' and (resid 209 through 235 )
34X-RAY DIFFRACTION34chain 'G' and (resid 236 through 283 )
35X-RAY DIFFRACTION35chain 'G' and (resid 284 through 334 )
36X-RAY DIFFRACTION36chain 'G' and (resid 335 through 375 )
37X-RAY DIFFRACTION37chain 'G' and (resid 376 through 417 )
38X-RAY DIFFRACTION38chain 'G' and (resid 418 through 442 )
39X-RAY DIFFRACTION39chain 'G' and (resid 443 through 470 )
40X-RAY DIFFRACTION40chain 'G' and (resid 471 through 505 )
41X-RAY DIFFRACTION41chain 'H' and (resid 1 through 17 )
42X-RAY DIFFRACTION42chain 'H' and (resid 18 through 52 )
43X-RAY DIFFRACTION43chain 'H' and (resid 54 through 77C)
44X-RAY DIFFRACTION44chain 'H' and (resid 77D through 100F)
45X-RAY DIFFRACTION45chain 'H' and (resid 100G through 119 )
46X-RAY DIFFRACTION46chain 'H' and (resid 120 through 145 )
47X-RAY DIFFRACTION47chain 'H' and (resid 146 through 175 )
48X-RAY DIFFRACTION48chain 'H' and (resid 176 through 214 )
49X-RAY DIFFRACTION49chain 'J' and (resid 520 through 544 )
50X-RAY DIFFRACTION50chain 'J' and (resid 545 through 600 )
51X-RAY DIFFRACTION51chain 'J' and (resid 601 through 638 )
52X-RAY DIFFRACTION52chain 'J' and (resid 639 through 651 )
53X-RAY DIFFRACTION53chain 'J' and (resid 652 through 664 )
54X-RAY DIFFRACTION54chain 'K' and (resid 33 through 162 )
55X-RAY DIFFRACTION55chain 'K' and (resid 163 through 298 )
56X-RAY DIFFRACTION56chain 'K' and (resid 299 through 428 )
57X-RAY DIFFRACTION57chain 'K' and (resid 429 through 505 )
58X-RAY DIFFRACTION58chain 'L' and (resid 1 through 18 )
59X-RAY DIFFRACTION59chain 'L' and (resid 19 through 38 )
60X-RAY DIFFRACTION60chain 'L' and (resid 39 through 61 )
61X-RAY DIFFRACTION61chain 'L' and (resid 62 through 90 )
62X-RAY DIFFRACTION62chain 'L' and (resid 91 through 128 )
63X-RAY DIFFRACTION63chain 'L' and (resid 129 through 213 )
64X-RAY DIFFRACTION64chain 'X' and (resid 521 through 571 )
65X-RAY DIFFRACTION65chain 'X' and (resid 572 through 595 )
66X-RAY DIFFRACTION66chain 'X' and (resid 596 through 648 )
67X-RAY DIFFRACTION67chain 'X' and (resid 649 through 664 )
68X-RAY DIFFRACTION68chain 'Y' and (resid 33 through 86 )
69X-RAY DIFFRACTION69chain 'Y' and (resid 87 through 258 )
70X-RAY DIFFRACTION70chain 'Y' and (resid 259 through 380 )
71X-RAY DIFFRACTION71chain 'Y' and (resid 381 through 505 )

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