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- PDB-5fyk: Crystal Structure at 3.7 A Resolution of Fully Glycosylated HIV-1... -

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Basic information

Entry
Database: PDB / ID: 5fyk
TitleCrystal Structure at 3.7 A Resolution of Fully Glycosylated HIV-1 Clade B JR-FL SOSIP.664 Prefusion Env Trimer in Complex with Broadly Neutralizing Antibodies PGT122, 35O22 and VRC01
Components
  • (35O22) x 2
  • (PGT122) x 2
  • JR-FL, GP120 ENV ECTODOMAIN
  • JR-FL, GP41 ENV ECTODOMAIN
  • VRC01
KeywordsVIRAL PROTEIN / HIV / ENVELOPE / GLYCAN / TRIMER
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 / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / viral protein processing / fusion of virus membrane with host plasma membrane / virus-mediated perturbation of host defense response / 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 / host cell endosome membrane / clathrin-dependent endocytosis of virus by host cell / viral protein processing / fusion of virus membrane with host plasma membrane / virus-mediated perturbation of host defense response / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / structural molecule activity / virion membrane / 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 / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHUMAN IMMUNODEFICIENCY VIRUS 1
HOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.107 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 11, 2016Group: Database references
Revision 1.3May 18, 2016Group: Database references
Revision 1.4Jul 20, 2016Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Other / Refinement description / Source and taxonomy / Structure summary
Revision 1.5Aug 3, 2016Group: Structure summary
Revision 1.6Jul 12, 2017Group: Derived calculations / Category: 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_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: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Other / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / 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 / 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 / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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: JR-FL, GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: JR-FL, GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules


Theoretical massNumber of molelcules
Total (without water)246,32533
Polymers222,9498
Non-polymers23,37625
Water00
1
B: JR-FL, GP41 ENV ECTODOMAIN
D: 35O22
E: 35O22
G: JR-FL, GP120 ENV ECTODOMAIN
H: PGT122
L: PGT122
U: VRC01
V: VRC01
hetero molecules

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

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


Theoretical massNumber of molelcules
Total (without water)738,97499
Polymers668,84624
Non-polymers70,12875
Water0
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)130.780, 130.780, 314.620
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 JR-FL, GP41 ENV ECTODOMAIN


Mass: 18074.541 Da / Num. of mol.: 1 / Fragment: GP41 ENV ECTODOMAIN / 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: Q6BC19, UniProt: Q75760*PLUS
#4: Protein JR-FL, GP120 ENV ECTODOMAIN


Mass: 53732.043 Da / Num. of mol.: 1 / Fragment: GP120 ENV ECTODOMAIN / 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: Q75760
#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 / 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 / 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 FAB HEAVY 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 , 17 types, 25 molecules

#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 alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D- ...alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#10: 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-(1-3)-[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: 1559.386 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-3[DManpa1-6]DManpa1-6]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_g6-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]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#11: 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-(1-6)-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[DManpa1-6]DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-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_c6-d1_d3-e1_d6-g1_e2-f1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#12: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[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)-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
DManpa1-2DManpa1-6[DManpa1-3]DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-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_c6-d1_d3-e1_d6-f1_f2-g1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#13: 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
#14: 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-(1-3)-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: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-2DManpa1-3[DManpa1-3DManpa1-6]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-g1_d2-e1_e2-f1_g3-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]{[(2+1)][a-D-Manp]{}}}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#15: 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
#16: 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-(1-2)-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: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3DManpa1-6[DManpa1-2DManpa1-3]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_g2-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]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#17: 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
#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-(1-6)]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.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-6DManpa1-6]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_f6-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]{[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#19: 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-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1397.245 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-6[DManpa1-3]DManpa1-6[DManpa1-3]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-e1_e3-f1_e6-g1_g2-h1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#20: Polysaccharide alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D- ...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: 1072.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpa1-6[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_e3-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]{[(3+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#21: 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.: 2
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
#22: 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
DManpa1-2DManpa1-3DManpa1-6DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-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_c6-d1_d3-e1_e2-f1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}}}}}}LINUCSPDB-CARE
#23: 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.: 1
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
#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.: 5
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

-
Experiment

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

-
Sample preparation

CrystalDensity Matthews: 3.48 Å3/Da / Density % sol: 64.69 % / 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: MAR / Detector: CCD / Date: Aug 15, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.1→50 Å / Num. obs: 55001 / % possible obs: 86.2 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 7.76

-
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: 3.107→42.808 Å / σ(F): 1.39 / Phase error: 34.31 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.303 1654 5.2 %
Rwork0.2456 --
obs0.2488 31882 58.33 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.107→42.808 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13259 0 1565 0 14824
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00515290
X-RAY DIFFRACTIONf_angle_d1.05920999
X-RAY DIFFRACTIONf_dihedral_angle_d15.5555920
X-RAY DIFFRACTIONf_chiral_restr0.0412717
X-RAY DIFFRACTIONf_plane_restr0.0042433
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1435-3.24490.3627170.294296X-RAY DIFFRACTION6
3.2449-3.36080.3604340.3189631X-RAY DIFFRACTION13
3.3608-3.49520.4357530.3371976X-RAY DIFFRACTION20
3.4952-3.6540.3116760.31861467X-RAY DIFFRACTION30
3.654-3.84640.31191120.32282073X-RAY DIFFRACTION43
3.8464-4.0870.31751490.29752848X-RAY DIFFRACTION60
4.087-4.40180.29362000.26223823X-RAY DIFFRACTION80
4.4018-4.84350.27132340.23284484X-RAY DIFFRACTION93
4.8435-5.54140.29052370.23064531X-RAY DIFFRACTION95
5.5414-6.97020.3672290.25884570X-RAY DIFFRACTION95
6.9702-32.52160.28052420.21284570X-RAY DIFFRACTION94
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)
18.49421.4149-0.35434.00525.87139.4392-0.2846-0.512-1.1217-0.09710.1045-0.84871.19640.17550.16331.55060.35710.15120.7065-0.28251.024747.947225.3925.1489
22.16991.5982-1.23232.60151.49684.7680.0206-0.3067-0.54680.3081-0.1542-0.09310.8705-0.34540.15962.0526-0.0294-0.2051.7338-0.00571.815465.1397231.5841
34.0801-1.8091-1.16813.19850.42290.33610.19890.8076-0.3926-0.6342-0.17170.09040.0415-0.0929-0.01180.17330.208-0.30410.3888-0.221.053158.843837.253510.3555
42.00290.965-0.21492.00080.30061.11070.0555-0.16860.46580.2621-0.47880.3459-0.3946-0.34960.0581.15750.54770.18370.7768-0.8830.986848.71845.805331.5623
52.4319-1.438-3.06531.09511.41324.52260.4012-0.01940.04680.2426-0.03430.61830.21490.0838-0.42251.4055-0.63570.01272.2166-0.2781.47598.022921.969428.0296
62.81641.2879-1.92338.31330.39341.5294-0.54630.0113-0.40440.28950.59760.58020.2067-0.6311-0.00961.415-0.91060.29282.7901-0.58921.330219.251122.023734.2869
73.051.5867-0.6424.851-0.97590.2367-0.37130.2585-0.4589-0.85650.30150.06770.3525-0.03030.06981.992-0.95970.11212.1883-0.57051.344220.006418.555928.1538
80.9054-0.3028-1.03542.0710.04581.2253-0.2665-0.04640.0952-0.59720.3351.08150.4912-0.437-0.00831.6859-0.80470.04872.7039-0.74121.669210.330422.102334.8394
91.4965-0.53050.51230.9537-1.121.31960.20850.5672-0.28360.0282-0.37220.107-0.044-0.09970.13922.5250.0418-0.24912.8907-0.19852.7642-11.034941.932629.9949
102.908-1.90861.7711.4845-1.69362.3086-0.04390.11450.1828-0.0568-0.00890.235-0.18950.03240.06122.608-0.0851-0.13782.4429-0.25182.8913-11.727841.457230.4875
113.1908-0.2071-0.07770.01180.007-0.00150.18040.3903-0.284-0.0741-0.16060.2357-0.335-0.0927-0.00812.3478-0.1395-0.32863.1685-0.14292.8317-16.842.672926.7137
122.6689-0.8649-2.8771.89471.99698.24410.0844-0.96560.56450.42530.24050.51520.3220.1861-0.38341.0047-0.21120.12662.6615-0.63291.312319.489634.253950.2651
130.151-0.1374-0.42720.10980.3921.19470.1267-0.0713-0.2097-0.15230.0480.1597-0.2785-0.3255-0.16791.672-0.149-0.02973.214-0.26682.9779-16.273541.956344.0289
142.48931.33851.07771.60820.11122.3367-0.34940.5532-0.6131-0.5806-0.258-0.0920.9655-0.15450.54851.04570.5732-0.29530.9514-0.49191.267748.297326.51988.6507
152.06810.9317-1.07832.67650.07132.3465-0.13310.42240.1907-0.89890.2061-0.33470.1825-0.3903-0.10870.2373-0.0023-0.30060.8708-0.52851.235548.235325.2532-22.4488
161.98990.79710.34911.67590.72572.4679-0.04460.32590.0211-0.08-0.01610.23860.343-0.68040.10570.4091-0.5798-0.19431.4697-0.86111.159633.729618.5461-19.5725
172.5244-0.981-0.35681.1828-0.78235.7222-0.07470.13530.08880.47760.35090.141-0.61690.3333-0.0115-0.16510.1572-0.58530.3-0.56031.084145.44734.613916.9005
181.5013-0.2460.50252.41010.76964.33230.25490.6469-0.3348-0.8941-0.14720.70850.68220.416-0.08791.6812-0.2843-0.22662.2533-0.63231.214124.2595-11.9789-69.0268
192.0003-2.8211-6.60742.70122.92246.90280.329-0.75030.33970.2073-0.30120.34930.4083-0.3637-0.07081.59280.1792-0.18452.4226-0.55471.059834.2118-6.9409-63.7464
205.02920.293-2.95227.2112-1.25891.89790.3833-0.15840.3542-0.7569-0.23451.1266-0.0718-0.3493-0.14911.6227-0.0535-0.2192.5949-0.83691.361125.67190.8296-63.5479
211.20911.07841.03814.55381.81082.0025-0.12280.38010.0437-0.93970.1660.6621-0.0794-0.0279-0.01821.40620.0636-0.23812.1846-0.57771.229726.0592-4.9959-71.5135
222.76652.79862.10953.13792.26432.86040.98230.4307-0.26480.4378-0.35980.21252.6233-1.0102-0.60911.2398-0.1312-0.30652.1417-0.68471.326631.1495-9.1635-55.2262
232.6649-0.573-0.30350.12160.09796.32810.1840.6391-0.1311-0.1713-0.10830.57510.6102-0.309-0.05831.6344-0.51040.13652.1062-0.62191.190532.7016-3.0164-45.9138
243.6512.3746-0.2655.11824.17375.302-0.10930.4691-0.3693-0.2067-0.08480.2467-0.5201-0.42750.17451.0960.2589-0.42062.1572-0.66381.268334.622-16.0019-84.8474
253.3338-0.58890.3691.71360.04010.52810.1523-0.3703-0.47370.6253-0.1890.69970.1264-0.82550.12210.81420.0650.28392.1883-0.42821.462838.0517-31.4028-83.7814
266.0337-1.5545-0.56714.206-4.04424.6588-0.26470.31350.05190.2683-0.3797-0.0331-0.5881-0.23640.6050.9265-0.2896-0.06942.2732-0.70111.08742.8801-21.6369-87.0152
271.9999-3.0406-4.65514.0842-2.71992-1.3411-2.1955-0.27450.74810.66670.16491.75852.83640.67061.19740.1214-0.02352.3088-0.28651.232940.3143-45.9793-81.7709
281.6353-0.1539-2.50330.1012-0.05374.75790.3243-0.3198-0.6394-0.2449-0.0660.63060.1242-0.2546-0.25640.9387-0.4309-0.0282.1602-0.60411.900130.5714-33.7694-87.7458
292.262-2.6841-1.70033.47932.38282.1881-0.19180.018-0.19210.1605-0.18240.29371.32490.01070.27621.954-0.4556-0.03481.4772-0.69291.168345.7186-13.6169-52.1461
306.9326-1.190.69438.4843-1.41412.4074-0.24090.10480.0920.1028-0.5510.43760.8313-0.69960.78880.9136-0.0870.07451.2821-0.28010.720552.8704-30.2268-86.0425
315.24531.59684.3432.07491.57826.10630.27670.78630.2828-0.5375-0.13490.8199-0.1201-0.2481-0.13341.91420.185-0.21822.39370.10852.5423.668949.942-33.1211
320.70411.32730.23862.86051.31752.2085-0.1540.07080.682-0.23670.3959-0.1344-0.4028-0.2728-0.23541.13430.5303-0.0541.8447-0.20522.237133.571345.4125-23.6497
330.20310.514-0.94766.381-0.17175.3744-0.0486-0.26980.6222-0.01490.08560.105-0.2084-0.2754-0.05851.06310.3492-0.62981.94190.13441.979421.426241.3826-21.3999
346.1913-0.45630.30532.7930.4661.6844-0.03040.0389-0.5979-0.2636-0.13450.278-0.2489-0.44430.16131.44670.2914-0.32031.54740.09791.875526.513839.0612-28.323
357.45174.19358.2632.36054.65359.1604-0.1895-0.3488-0.0342-0.17570.1632-0.43910.15610.35860.02461.29980.3568-0.62712.1511-0.2632.412217.849645.4288-28.5492
360.0063-0.00530.025-0.00190.00220.0646-0.21810.6230.1221-0.56660.00270.25330.03620.51290.21791.64520.4351-0.3241.3526-0.42312.089824.786248.7624-17.8069
374.991-0.7544-2.73620.11380.41371.49720.09620.3195-0.15060.04750.06360.1448-0.305-0.1648-0.14881.95240.3589-0.26752.1112-0.21782.89355.215758.9008-7.8631
382.72791.4554-1.0241.11860.31692.5521-0.42920.09710.01660.22930.43760.4210.00950.0901-0.0021.76050.46370.20082.1053-0.35442.764311.976947.0285-4.9256
394.18611.12562.13863.9341.24751.21690.0581-0.4405-0.09440.3326-0.08730.12820.1206-0.24730.03061.93950.47760.14092.7016-0.2712.854816.809961.1617-18.3606
400.0073-0.10740.15991.5764-2.34993.50240.4080.80710.18640.1845-0.2539-1.4586-0.15080.7387-0.15432.00010.32950.14842.7698-0.32022.960620.986957.558-16.4947
414.48583.105-3.08242.1491-2.13372.1179-0.0253-0.10230.226-0.15080.025-0.90720.04480.61130.00451.50170.2719-0.16622.009-0.51772.660121.724452.0195-3.9874
423.87710.33630.35482.52941.19926.23970.6011-0.01270.1013-0.6442-0.4319-0.027-0.5633-0.1376-0.17251.20660.2256-0.13631.7527-0.44232.351423.304355.9044-1.9092
431.8071-2.3544-1.49594.41721.52771.7133-0.1873-0.0066-0.1069-0.12560.01760.21940.0376-0.27260.15242.15560.16260.36772.1232-0.22042.421715.277555.24461.1873
440.00240.3223-0.03961.9999-5.11250.63380.1411-0.5788-0.64891.39130.41261.4446-0.121-0.6886-0.55762.7779-0.0009-0.07862.6755-0.2973.015111.923755.1585-1.5683
452.56150.4586-0.19640.8931.86156.111.37020.9923-0.8731-0.3076-1.0108-0.2255-0.2070.0754-0.35981.63020.3901-0.01931.7293-0.27912.476812.652765.4223-10.146
461.8811-0.6872-2.77787.8587-0.18634.2927-0.33090.00590.5414-0.22870.26591.5016-0.942-1.18110.07061.17560.4037-0.20161.8445-0.26522.400813.573645.3473-11.8668
472.47540.16810.58250.02490.20742.22430.08080.0855-0.0614-0.12840.019-0.16880.30010.091-0.09712.45770.0637-0.12212.8575-0.17072.97056.44762.8442-15.9856
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'B' AND (RESID 514 THROUGH 545 )
2X-RAY DIFFRACTION2CHAIN 'B' AND (RESID 546 THROUGH 569 )
3X-RAY DIFFRACTION3CHAIN 'B' AND (RESID 570 THROUGH 595 )
4X-RAY DIFFRACTION4CHAIN 'B' AND (RESID 596 THROUGH 664 )
5X-RAY DIFFRACTION5CHAIN 'D' AND (RESID 1 THROUGH 25 )
6X-RAY DIFFRACTION6CHAIN 'D' AND (RESID 26 THROUGH 56 )
7X-RAY DIFFRACTION7CHAIN 'D' AND (RESID 57 THROUGH 77 )
8X-RAY DIFFRACTION8CHAIN 'D' AND (RESID 78 THROUGH 119 )
9X-RAY DIFFRACTION9CHAIN 'D' AND (RESID 120 THROUGH 165 )
10X-RAY DIFFRACTION10CHAIN 'D' AND (RESID 166 THROUGH 197 )
11X-RAY DIFFRACTION11CHAIN 'D' AND (RESID 198 THROUGH 224 )
12X-RAY DIFFRACTION12CHAIN 'E' AND (RESID 2 THROUGH 102 )
13X-RAY DIFFRACTION13CHAIN 'E' AND (RESID 103 THROUGH 210 )
14X-RAY DIFFRACTION14CHAIN 'G' AND (RESID 31 THROUGH 98 )
15X-RAY DIFFRACTION15CHAIN 'G' AND (RESID 99 THROUGH 258 )
16X-RAY DIFFRACTION16CHAIN 'G' AND (RESID 259 THROUGH 475 )
17X-RAY DIFFRACTION17CHAIN 'G' AND (RESID 476 THROUGH 508 )
18X-RAY DIFFRACTION18CHAIN 'H' AND (RESID 1 THROUGH 32 )
19X-RAY DIFFRACTION19CHAIN 'H' AND (RESID 33 THROUGH 51 )
20X-RAY DIFFRACTION20CHAIN 'H' AND (RESID 52 THROUGH 72 )
21X-RAY DIFFRACTION21CHAIN 'H' AND (RESID 73 THROUGH 88 )
22X-RAY DIFFRACTION22CHAIN 'H' AND (RESID 89 THROUGH 100A )
23X-RAY DIFFRACTION23CHAIN 'H' AND (RESID 100B THROUGH 101 )
24X-RAY DIFFRACTION24CHAIN 'H' AND (RESID 102 THROUGH 121 )
25X-RAY DIFFRACTION25CHAIN 'H' AND (RESID 122 THROUGH 166 )
26X-RAY DIFFRACTION26CHAIN 'H' AND (RESID 167 THROUGH 180 )
27X-RAY DIFFRACTION27CHAIN 'H' AND (RESID 181 THROUGH 184 )
28X-RAY DIFFRACTION28CHAIN 'H' AND (RESID 185 THROUGH 211 )
29X-RAY DIFFRACTION29CHAIN 'L' AND (RESID 6 THROUGH 101 )
30X-RAY DIFFRACTION30CHAIN 'L' AND (RESID 102 THROUGH 210 )
31X-RAY DIFFRACTION31CHAIN 'U' AND (RESID 1 THROUGH 17 )
32X-RAY DIFFRACTION32CHAIN 'U' AND (RESID 18 THROUGH 33 )
33X-RAY DIFFRACTION33CHAIN 'U' AND (RESID 34 THROUGH 59 )
34X-RAY DIFFRACTION34CHAIN 'U' AND (RESID 60 THROUGH 82 )
35X-RAY DIFFRACTION35CHAIN 'U' AND (RESID 82A THROUGH 95 )
36X-RAY DIFFRACTION36CHAIN 'U' AND (RESID 96 THROUGH 111 )
37X-RAY DIFFRACTION37CHAIN 'V' AND (RESID 3 THROUGH 19 )
38X-RAY DIFFRACTION38CHAIN 'V' AND (RESID 20 THROUGH 36 )
39X-RAY DIFFRACTION39CHAIN 'V' AND (RESID 37 THROUGH 41 )
40X-RAY DIFFRACTION40CHAIN 'V' AND (RESID 42 THROUGH 46 )
41X-RAY DIFFRACTION41CHAIN 'V' AND (RESID 47 THROUGH 51 )
42X-RAY DIFFRACTION42CHAIN 'V' AND (RESID 52 THROUGH 56 )
43X-RAY DIFFRACTION43CHAIN 'V' AND (RESID 57 THROUGH 70 )
44X-RAY DIFFRACTION44CHAIN 'V' AND (RESID 71 THROUGH 75 )
45X-RAY DIFFRACTION45CHAIN 'V' AND (RESID 76 THROUGH 86 )
46X-RAY DIFFRACTION46CHAIN 'V' AND (RESID 87 THROUGH 101 )
47X-RAY DIFFRACTION47CHAIN 'V' AND (RESID 102 THROUGH 106 )

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