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- PDB-5fyj: Crystal Structure at 3.4 A Resolution of Fully Glycosylated HIV-1... -

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Basic information

Entry
Database: PDB / ID: 5fyj
TitleCrystal Structure at 3.4 A Resolution of Fully Glycosylated HIV-1 Clade G X1193.c1 SOSIP.664 Prefusion Env Trimer in Complex with Broadly Neutralizing Antibodies PGT122, 35O22 and VRC01
Components
  • (35O22) x 2
  • (PGT122) x 2
  • GP120 ENV ECTODOMAIN
  • GP41 ENV ECTODOMAIN
  • VRC01
KeywordsVIRAL PROTEIN / HIV / ENVELOPE / GLYCAN / TRIMER
Function / homology
Function and homology information


virus-mediated perturbation of host defense response => GO:0019049 / : / positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / viral protein processing / fusion of virus membrane with host plasma membrane ...virus-mediated perturbation of host defense response => GO:0019049 / : / positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / membrane => GO:0016020 / 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 / structural molecule activity / 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
CITRIC ACID / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHUMAN IMMUNODEFICIENCY VIRUS 1
HOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.11 Å
AuthorsStewart-Jones, G.B.E. / Zhou, T. / Thomas, P.V. / Kwong, P.D.
CitationJournal: Cell(Cambridge,Mass.) / Year: 2016
Title: Trimeric HIV-1-Env Structures Define Glycan Shields from Clades A, B and G
Authors: Stewart-Jones, G.B.E. / Soto, C. / Lemmin, T. / Chuang, G.Y. / Druz, A. / Kong, R. / Thomas, P.V. / Wagh, K. / Zhou, T. / Behrens, A.J. / Bylund, T. / Choi, C.W. / Davison, J.R. / Georgiev, ...Authors: Stewart-Jones, G.B.E. / Soto, C. / Lemmin, T. / Chuang, G.Y. / Druz, A. / Kong, R. / Thomas, P.V. / Wagh, K. / Zhou, T. / Behrens, A.J. / Bylund, T. / Choi, C.W. / Davison, J.R. / Georgiev, I.S. / Joyce, M.G. / Kwon, Y.D. / Pancera, M. / Taft, J. / Yang, Y. / Zhang, B. / Shivatare, S.S. / Shivatare, V.S. / Lee, C.C.D. / Wu, C.Y. / Bewley, C.A. / Burton, D.R. / Koff, W.C. / Connors, M. / Crispin, M. / Korber, B.T. / Wong, C.H. / Mascola, J.R. / Kwong, P.D.
History
DepositionMar 8, 2016Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 27, 2016Provider: repository / Type: Initial release
Revision 1.1May 4, 2016Group: Database references
Revision 1.2May 18, 2016Group: Database references
Revision 1.3Jul 27, 2016Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Other / Refinement description / Structure summary
Revision 1.4Aug 3, 2016Group: Structure summary
Revision 1.5Jul 12, 2017Group: Advisory / Derived calculations / Category: database_PDB_caveat / struct_conn
Item: _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag ..._struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_PDB_ins_code / _struct_conn.pdbx_ptnr2_PDB_ins_code / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_comp_id
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Other / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_database_status / 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_validate_chiral / pdbx_validate_symm_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.pdbx_PDB_ins_code / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_database_status.status_code_sf / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_symm_contact.auth_asym_id_1 / _pdbx_validate_symm_contact.auth_asym_id_2 / _pdbx_validate_symm_contact.auth_seq_id_1 / _pdbx_validate_symm_contact.auth_seq_id_2 / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_PDB_ins_code / _struct_conn.pdbx_ptnr2_PDB_ins_code / _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 2.1Jan 10, 2024Group: 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
B: GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules


Theoretical massNumber of molelcules
Total (without water)253,21640
Polymers223,6698
Non-polymers29,54732
Water21612
1
B: GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules

B: GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules

B: GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules


Theoretical massNumber of molelcules
Total (without water)759,648120
Polymers671,00624
Non-polymers88,64296
Water32418
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
crystal symmetry operation2_655-y+1,x-y,z1
Buried area130110 Å2
ΔGint239.5 kcal/mol
Surface area248470 Å2
MethodPISA
Unit cell
Length a, b, c (Å)127.160, 127.160, 313.650
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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Protein , 3 types, 3 molecules BGH

#1: Protein GP41 ENV ECTODOMAIN


Mass: 17990.371 Da / Num. of mol.: 1 / Fragment: GP41 ENV ECTODOMAIN, RESIDUES 510-663 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HUMAN IMMUNODEFICIENCY VIRUS 1 / Cell: T-CELL / Gene: ENV / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human) / References: UniProt: C6ZIG9
#4: Protein GP120 ENV ECTODOMAIN


Mass: 54536.035 Da / Num. of mol.: 1 / Fragment: GP120 ENV ECTODOMAIN, RESIDUES 32-506 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HUMAN IMMUNODEFICIENCY VIRUS 1 / Cell: T-CELL / Gene: ENV / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human) / References: UniProt: C6ZIG9
#5: Protein PGT122


Mass: 26465.877 Da / Num. of mol.: 1 / Fragment: PGT122 ANTIBODY FAB HEAVY CHAIN
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell: B-CELL / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human)

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Antibody , 4 types, 5 molecules DELUV

#2: Antibody 35O22


Mass: 26170.533 Da / Num. of mol.: 1 / Fragment: 35O22 ANTIBODY FAB HEAVY CHAIN
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell: B-CELL / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human)
#3: Antibody 35O22


Mass: 23318.824 Da / Num. of mol.: 1 / Fragment: 35O22 ANTIBODY FAB LIGHT CHAIN
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell: B-CELL / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human)
#6: Antibody PGT122


Mass: 22880.275 Da / Num. of mol.: 1 / Fragment: PGT122 ANTIBODY FAB LIGHT CHAIN
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell: B-CELL / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human)
#7: Antibody VRC01


Mass: 26153.303 Da / Num. of mol.: 2 / Fragment: VRC01 ANTIBODY FV LIGHT CHAIN / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell: B-CELL / Plasmid: PVRC8400 / Cell line (production host): HEK-293T GNTI- / Production host: HOMO SAPIENS (human)

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Sugars , 15 types, 27 molecules

#8: 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.: 4
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
#9: 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.: 3
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
#10: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[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: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-3[DManpa1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,8,7/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1_f6-h1WURCSPDB2Glycan 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]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#11: 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-(1-2)-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: 1883.668 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-3[DManpa1-2DManpa1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,11,10/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-j1_h2-i1_j2-k1WURCSPDB2Glycan 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]{[(2+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.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-3[DManpa1-6]DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,10,9/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_g6-j1_h2-i1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#13: Polysaccharide 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
#14: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[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: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-3DManpa1-6]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-f1_d2-e1_f3-g1WURCSPDB2Glycan 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]{[(3+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#15: 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)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1559.386 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-2DManpa1-3DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,9,8/[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/a4-b1_b4-c1_c3-d1_c6-g1_d2-e1_e2-f1_g3-h1_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]{}}}}}}}LINUCSPDB-CARE
#16: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-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: 1559.386 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-6[DManpa1-3]DManpa1-6[DManpa1-2DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,9,8/[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/a4-b1_b4-c1_c3-d1_c6-f1_d2-e1_f3-g1_f6-h1_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]{}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#17: Polysaccharide alpha-D-mannopyranose-(1-6)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D- ...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: 1072.964 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpa1-6[DManpa1-3]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-e1_e6-f1WURCSPDB2Glycan 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]{[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#18: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-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
DManpa1-2DManpa1-3DManpa1-6[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_f2-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]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#19: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-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: 1559.386 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-2DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,9,8/[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/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-h1_f2-g1_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]{}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#20: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-2)-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: 1721.527 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-2DManpa1-6]DManpa1-6[DManpa1-2DManpa1-3]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-f1_d2-e1_f3-g1_f6-i1_g2-h1_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]{}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#21: 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-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-6]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-g1_d2-e1_e2-f1WURCSPDB2Glycan 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]{}}}}}LINUCSPDB-CARE
#24: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 3
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

-
Non-polymers , 3 types, 17 molecules

#22: Chemical ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C6H8O7
#23: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#25: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

-
Experiment

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

-
Sample preparation

CrystalDensity Matthews: 3.27 Å3/Da / Density % sol: 62.42 % / Description: NONE
Crystal growpH: 4.5
Details: 4.95% ISOPROPANOL, 8.25% PEG 3350, 0.2M AMMONIUM CITRATE PH 4.5

-
Data collection

DiffractionMean temperature: 77 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1
DetectorType: MARRESEARCH / Detector: CCD / Date: Feb 8, 2015
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: 51684 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 6 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 9.05

-
Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE: 1.9_1692)refinement
HKL-2000data reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4TVP

4tvp


Resolution: 3.11→44.654 Å / σ(F): 1.35 / Phase error: 30.67 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2733 2011 4.7 %
Rwork0.2144 --
obs0.2166 42755 83.28 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.11→44.654 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13482 0 1982 12 15476
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00515968
X-RAY DIFFRACTIONf_angle_d1.01421973
X-RAY DIFFRACTIONf_dihedral_angle_d14.8366310
X-RAY DIFFRACTIONf_chiral_restr0.0392916
X-RAY DIFFRACTIONf_plane_restr0.0042495
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1314-3.20970.2964180.2873410X-RAY DIFFRACTION11
3.2097-3.29640.3863470.2691006X-RAY DIFFRACTION28
3.2964-3.39330.3557940.26661949X-RAY DIFFRACTION55
3.3933-3.50270.33421550.25613140X-RAY DIFFRACTION87
3.5027-3.62770.26911660.25083371X-RAY DIFFRACTION94
3.6277-3.77280.28481680.23293397X-RAY DIFFRACTION95
3.7728-3.94420.27941650.22763413X-RAY DIFFRACTION95
3.9442-4.15180.26471620.21093420X-RAY DIFFRACTION95
4.1518-4.41140.25261730.19343445X-RAY DIFFRACTION95
4.4114-4.75110.26641690.18573412X-RAY DIFFRACTION95
4.7511-5.22760.24641700.1933413X-RAY DIFFRACTION95
5.2276-5.98020.30951730.21543423X-RAY DIFFRACTION95
5.9802-7.520.31481680.23243449X-RAY DIFFRACTION95
7.52-33.24720.23361750.1923455X-RAY DIFFRACTION95
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
11.60310.9898-0.94633.46942.00282.5633-0.1612-0.0250.06910.523-0.70321.0424-0.4534-0.4444-0.15460.41570.1096-0.0080.3641-0.15460.443944.298628.8359-24.512
20.10670.433-0.23611.1583-0.99960.6863-0.6165-0.01860.7648-0.2666-0.17410.0581-0.156-0.08290.47890.8461-0.10690.33871.2328-0.05260.975248.706642.8738-4.5755
31.4008-0.8556-2.98051.46092.87989.8134-1.1622-1.4348-0.17761.35931.42840.2790.4318-0.01150.2081-1.1659-2.0165-0.1805-2.5698-0.35430.535659.870830.6028-11.8037
42.23270.05-0.33543.8160.5540.1718-0.454-0.10720.0612-0.54010.0602-1.0951-0.59430.2524-0.2080.3422-0.0272-0.07490.3082-0.18130.279360.941522.8309-34.1947
54.6053-0.8934-0.45573.14330.53051.6244-0.9631-0.7475-0.9640.0673-0.9882-0.27751.32422.2991-0.12970.71790.08440.2227-0.6458-0.49440.340251.34311.6075-30.095
67.6253.2033-2.78344.379-0.73152.7221-1.94821.38070.9359-0.5774-0.0578-0.9333-1.18751.2895-0.2367-0.17150.85290.6774-0.1427-0.6723-0.258674.275923.3793-34.3531
72.97040.6954-0.52392.7496-0.01930.53320.62510.0556-0.9101-0.56690.41070.83220.37671.0233-0.1840.553-0.8566-0.23-1.4572-0.70361.239524.8395-1.7948-31.5552
81.42910.8053-0.54871.8954-0.03441.09570.04410.3653-0.22960.4695-0.11511.13270.1817-0.0554-0.18360.8211-0.1536-0.00650.5187-0.2821.104623.6371-0.3008-33.2572
90.47480.0442-0.34480.01640.02810.1563-0.72330.4987-0.9832-0.3729-0.3401-0.03780.82151.4594-0.41422.4311-0.2891-0.1150.2285-0.70411.617630.1144-31.9952-33.5182
101.8269-0.22430.45241.6135-1.15450.6749-0.082-0.4835-0.4747-0.2943-0.83840.1314-0.10630.6408-0.22961.0097-0.26060.20711.0307-0.04781.640830.9775-32.6802-29.2893
111.9552-0.3108-0.62783.18180.86941.19470.2560.2717-0.5974-1.5707-0.05960.06160.15950.3337-0.36071.2485-0.1732-0.15421.0781-0.43930.913337.1959-0.5139-51.6327
120.34-0.1808-0.02750.31460.08720.0104-0.1834-0.13940.14140.11080.11280.10140.24960.5532-0.03482.10080.1660.07831.308-0.52741.466231.0598-34.8616-41.6497
130.7971-0.31610.14164.7894-1.51210.40190.0159-0.0454-0.8162-0.41340.1838-0.07831.543-1.1594-0.13421.7779-0.0515-0.30910.8384-0.51892.571427.9852-32.4323-47.4202
143.6906-0.7173-1.86860.94930.9991.3620.94230.0203-0.3141-0.25370.47860.6080.13630.2012-0.0082.101-0.11310.25080.66190.01071.859427.3017-44.5651-45.8868
150.6890.16741.0934-0.1081-0.10772.4177-0.2036-0.40550.14210.3428-0.16190.0057-0.09-0.11190.03160.5127-0.03880.14060.4124-0.06620.666646.597927.3407-4.3694
162.069-0.2345-0.64632.5085-0.3962.73030.1081-1.0541-0.50290.84790.50920.3170.0733-0.30230.5131.04570.08320.00171.43960.07230.580940.242728.777242.5901
171.9754-0.0081-0.76492.68220.01820.3971-0.4116-0.6763-0.47780.3981-0.2384-0.0860.1793-0.56410.24280.9778-0.1160.06931.2066-0.11070.614547.515628.35840.7242
180.7323-0.4487-0.99770.8564-1.25250.90250.1214-0.4098-0.26110.226-0.24690.33590.1086-0.5673-0.00430.6933-0.14370.11420.6533-0.10290.53735.536821.32753.9494
191.6155-0.0960.9971.4774-0.94041.0762-1.48290.1861.03680.1039-0.14050.1183-0.5391-1.0309-0.15820.1362-0.60321.5761.5687-0.4681-0.476230.356321.362723.0895
204.41640.07961.58332.0242-0.99432.3011-0.0627-0.2705-0.4947-0.57830.15821.15691.4783-0.3087-0.0621.0013-0.1110.26561.6425-0.28330.792923.484817.834321.2876
211.18061.15341.00191.15380.58230.9872-0.4868-0.3160.08010.9599-0.1457-0.13750.13990.5754-0.00341.127-0.16860.09121.2662-0.10190.41236.591324.18922.0229
222.3469-0.3883-0.38362.58370.78632.3261-0.3197-0.1719-0.61290.5647-0.20610.04390.45220.0670.10750.3025-0.1901-0.0410.2252-0.20220.643944.758413.8109-8.6675
230.9498-0.064-0.02850.2976-0.53521.4168-0.3308-0.3855-0.10450.62660.4590.85830.1532-1.03910.21161.5906-0.70850.35212.3641-0.38390.7614-0.152924.503967.1841
244.5916-1.51042.02946.1512-0.75315.49330.2535-0.3793-0.3602-0.258-0.10850.09161.2242-0.38740.34691.75080.21180.70271.7947-0.65550.49998.54333.843765.2983
252.293-1.44872.29111.2298-1.9333.00670.5891.1031-0.5879-1.8818-0.14610.33341.00260.7328-0.3211.80150.53351.86462.0678-0.34120.16919.89721.557958.4677
260.2923-0.0865-0.57010.01210.26861.04890.02140.1502-1.15650.45691.01260.05410.8696-0.55770.2591.30750.07910.271.9253-0.49350.91449.863925.10457.6997
271.42850.4692-0.31722.396-0.73691.61030.2631.0519-0.0606-0.07880.2453-0.16090.6492-0.1282-0.19831.4735-0.07240.92972.001-1.26120.66290.221335.998179.6829
281.8927-0.19410.97551.93780.21720.5367-0.07150.2994-0.567-0.2714-0.09780.0528-0.04210.3739-0.31211.1871-0.1020.22642.1115-0.30680.7284-10.43445.192684.4645
291.03460.1371-0.3581.7618-1.42730.9523-0.09340.1589-0.05470.1298-0.13590.6415-1.0001-0.9287-0.03851.12430.14930.09971.9017-0.21160.80938.70244.124551.292
304.2799-4.6173-2.99939.55254.17712.31630.0953-0.58140.3720.5768-0.217-0.76840.0720.12330.15241.6521-0.2001-0.30042.4669-0.40330.57251.851259.241264.2938
311.95350.59620.11952.02030.58170.1097-0.03310.33710.0651-0.41560.02410.33270.554-0.19770.08161.7941-0.05430.05072.1588-0.02820.5687-0.705856.558286.1162
326.209-1.4669-0.78937.72771.76290.4606-0.6987-0.4323-0.21060.12940.56740.369-0.25010.10040.03911.40930.00340.021.2949-0.05350.6911-1.650861.475390.8723
335.34552.6608-1.08675.312-2.13730.8460.1454-1.3623-0.32270.8591-0.62980.538-0.50330.44160.54371.14460.4832-0.62551.16930.51020.997461.6042-0.41920.7813
341.99851.0523-4.93352.94450.57571.952-0.34980.0735-0.2562-0.03110.1091-0.2812-0.05080.16860.38341.74660.5648-0.07721.4734-0.05870.673548.557-8.857538.156
352.26020.0158-0.79674.44520.67820.5576-0.2213-0.6227-0.29470.6489-0.03470.28210.023-0.11480.36331.4217-0.07430.49030.62040.24281.307954.20484.345622.0157
361.31640.739-0.71746.37051.16080.79960.0578-0.1887-0.31250.06210.07580.26110.18910.04110.16092.53250.67270.10281.18540.18931.78245.6228-12.374621.3145
376.85-3.5816-0.41535.96014.03733.5978-0.23170.1149-0.12340.1294-0.04150.0403-0.04310.0372-0.0060.7106-0.6230.84770.10211.22081.095945.77197.267219.3142
381.5471.5944-0.9851.6226-1.02430.648-0.4008-0.5308-0.33471.03-0.26040.54190.14720.54060.22591.63720.01570.92771.05280.31870.918437.5352-2.398423.816
394.0050.50120.81286.22482.86781.40310.2574-0.20470.3860.0796-0.38970.25180.1936-0.07320.2241.72160.18050.43411.12660.29180.19349.48675.354228.5497
404.25080.13721.95460.62231.60914.82670.2592-0.0059-0.07970.2113-0.0896-0.3935-0.2620.2959-0.02081.5269-0.2350.90231.15980.26441.767545.1949-11.112931.1008
412.0162-1.210.48591.77430.11732.1181-0.35150.26940.39290.02860.0357-0.2508-0.8261-0.63390.20831.21540.36580.34771.76640.3831.823653.61661.469712.2973
421.83230.1661-0.97524.2712-1.75775.26-0.2678-0.4431-0.7878-0.1183-0.4886-0.67010.05830.87740.79191.64490.12830.2320.80930.26161.042953.2781-6.18119.0148
430.03650.12850.00720.3838-0.0278-0.0098-0.58780.1799-0.06640.09840.01320.298-0.22650.11020.36932.07360.43120.12211.5941-0.1082.487351.1863-24.68985.925
440.24360.4249-0.3290.735-0.31942.46680.44540.3124-0.5598-0.5456-0.1276-0.0042-0.12720.8054-0.77912.0180.5558-0.19381.4974-0.54141.927746.4063-12.67845.9674
454.679-2.84781.60691.7579-0.97910.54650.0156-0.5003-0.0802-0.1687-0.16120.2002-0.5159-0.0040.09561.2831-0.4491-0.20111.23360.27091.721359.3625-13.115214.3113
464.34081.49681.56841.2291-0.92363.5228-0.055-0.14430.2520.16930.2236-0.1589-0.38590.58370.0291.53150.14220.92231.13660.0561.288560.0782-11.11412.2682
471.34270.2252-0.67890.0433-0.12440.3373-0.23720.52-1.0187-0.02060.36510.25570.28770.2111-0.24371.42750.46960.40331.0489-0.37571.584749.1685-16.4207-2.4274
482.2637-0.09510.51180.03350.00890.0816-0.0909-0.2342-0.43670.24330.32590.2675-0.50830.80510.38771.92930.8961-0.24071.28090.08921.402152.7752-16.876710.4748
490.3459-0.28480.95680.2295-0.78882.649-0.622-0.614-0.0270.56010.26970.3139-0.8052-0.79050.40152.0559-0.12910.31012.43280.3491.285656.5327-27.013513.7424
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'B' AND (RESID 512 THROUGH 546 )
2X-RAY DIFFRACTION2CHAIN 'B' AND (RESID 547 THROUGH 569 )
3X-RAY DIFFRACTION3CHAIN 'B' AND (RESID 570 THROUGH 596 )
4X-RAY DIFFRACTION4CHAIN 'B' AND (RESID 597 THROUGH 611 )
5X-RAY DIFFRACTION5CHAIN 'B' AND (RESID 612 THROUGH 638 )
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESID 639 THROUGH 665 )
7X-RAY DIFFRACTION7CHAIN 'D' AND (RESID 1 THROUGH 44 )
8X-RAY DIFFRACTION8CHAIN 'D' AND (RESID 45 THROUGH 124 )
9X-RAY DIFFRACTION9CHAIN 'D' AND (RESID 125 THROUGH 153 )
10X-RAY DIFFRACTION10CHAIN 'D' AND (RESID 154 THROUGH 242 )
11X-RAY DIFFRACTION11CHAIN 'E' AND (RESID 2 THROUGH 106A)
12X-RAY DIFFRACTION12CHAIN 'E' AND (RESID 107 THROUGH 144 )
13X-RAY DIFFRACTION13CHAIN 'E' AND (RESID 145 THROUGH 179 )
14X-RAY DIFFRACTION14CHAIN 'E' AND (RESID 180 THROUGH 210 )
15X-RAY DIFFRACTION15CHAIN 'G' AND (RESID 31 THROUGH 117 )
16X-RAY DIFFRACTION16CHAIN 'G' AND (RESID 118 THROUGH 168 )
17X-RAY DIFFRACTION17CHAIN 'G' AND (RESID 169 THROUGH 203 )
18X-RAY DIFFRACTION18CHAIN 'G' AND (RESID 204 THROUGH 300 )
19X-RAY DIFFRACTION19CHAIN 'G' AND (RESID 301 THROUGH 373 )
20X-RAY DIFFRACTION20CHAIN 'G' AND (RESID 374 THROUGH 412 )
21X-RAY DIFFRACTION21CHAIN 'G' AND (RESID 413 THROUGH 457 )
22X-RAY DIFFRACTION22CHAIN 'G' AND (RESID 458 THROUGH 510)
23X-RAY DIFFRACTION23CHAIN 'H' AND (RESID 1 THROUGH 33 )
24X-RAY DIFFRACTION24CHAIN 'H' AND (RESID 34 THROUGH 45 )
25X-RAY DIFFRACTION25CHAIN 'H' AND (RESID 46 THROUGH 59 )
26X-RAY DIFFRACTION26CHAIN 'H' AND (RESID 60 THROUGH 100P)
27X-RAY DIFFRACTION27CHAIN 'H' AND (RESID 100Q THROUGH 122 )
28X-RAY DIFFRACTION28CHAIN 'H' AND (RESID 123 THROUGH 211 )
29X-RAY DIFFRACTION29CHAIN 'L' AND (RESID 6 THROUGH 99 )
30X-RAY DIFFRACTION30CHAIN 'L' AND (RESID 100 THROUGH 116 )
31X-RAY DIFFRACTION31CHAIN 'L' AND (RESID 117 THROUGH 172 )
32X-RAY DIFFRACTION32CHAIN 'L' AND (RESID 173 THROUGH 210 )
33X-RAY DIFFRACTION33CHAIN 'U' AND (RESID 1 THROUGH 6 )
34X-RAY DIFFRACTION34CHAIN 'U' AND (RESID 7 THROUGH 18 )
35X-RAY DIFFRACTION35CHAIN 'U' AND (RESID 19 THROUGH 36 )
36X-RAY DIFFRACTION36CHAIN 'U' AND (RESID 37 THROUGH 48 )
37X-RAY DIFFRACTION37CHAIN 'U' AND (RESID 49 THROUGH 55 )
38X-RAY DIFFRACTION38CHAIN 'U' AND (RESID 56 THROUGH 66 )
39X-RAY DIFFRACTION39CHAIN 'U' AND (RESID 67 THROUGH 82 )
40X-RAY DIFFRACTION40CHAIN 'U' AND (RESID 82A THROUGH 91 )
41X-RAY DIFFRACTION41CHAIN 'U' AND (RESID 92 THROUGH 99 )
42X-RAY DIFFRACTION42CHAIN 'U' AND (RESID 100 THROUGH 111 )
43X-RAY DIFFRACTION43CHAIN 'V' AND (RESID 3 THROUGH 23 )
44X-RAY DIFFRACTION44CHAIN 'V' AND (RESID 24 THROUGH 38 )
45X-RAY DIFFRACTION45CHAIN 'V' AND (RESID 39 THROUGH 48 )
46X-RAY DIFFRACTION46CHAIN 'V' AND (RESID 49 THROUGH 62 )
47X-RAY DIFFRACTION47CHAIN 'V' AND (RESID 63 THROUGH 75 )
48X-RAY DIFFRACTION48CHAIN 'V' AND (RESID 76 THROUGH 101 )
49X-RAY DIFFRACTION49CHAIN 'V' AND (RESID 102 THROUGH 106 )

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