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- PDB-5i8h: Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer i... -

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Basic information

Entry
Database: PDB / ID: 5i8h
TitleCrystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer in Complex with V3 Loop-targeting Antibody PGT122 Fab and Fusion Peptide-targeting Antibody VRC34.01 Fab
Components
  • (BG505 SOSIP.664 ...) x 2
  • (VRC34.01 Fab ...) x 2
  • PGT122 Fab heavy chain
  • PGT122 Fab light chain
KeywordsIMMUNE SYSTEM / HIV-1 / envelope / trimer / fusion peptide / antibody / neutralizing
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
Similarity search - Domain/homology
Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHuman immunodeficiency virus 1
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 4.301 Å
AuthorsXu, K. / Zhou, T. / Kwong, P.D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
CitationJournal: Science / Year: 2016
Title: Fusion peptide of HIV-1 as a site of vulnerability to neutralizing antibody.
Authors: Rui Kong / Kai Xu / Tongqing Zhou / Priyamvada Acharya / Thomas Lemmin / Kevin Liu / Gabriel Ozorowski / Cinque Soto / Justin D Taft / Robert T Bailer / Evan M Cale / Lei Chen / Chang W Choi ...Authors: Rui Kong / Kai Xu / Tongqing Zhou / Priyamvada Acharya / Thomas Lemmin / Kevin Liu / Gabriel Ozorowski / Cinque Soto / Justin D Taft / Robert T Bailer / Evan M Cale / Lei Chen / Chang W Choi / Gwo-Yu Chuang / Nicole A Doria-Rose / Aliaksandr Druz / Ivelin S Georgiev / Jason Gorman / Jinghe Huang / M Gordon Joyce / Mark K Louder / Xiaochu Ma / Krisha McKee / Sijy O'Dell / Marie Pancera / Yongping Yang / Scott C Blanchard / Walther Mothes / Dennis R Burton / Wayne C Koff / Mark Connors / Andrew B Ward / Peter D Kwong / John R Mascola /
Abstract: The HIV-1 fusion peptide, comprising 15 to 20 hydrophobic residues at the N terminus of the Env-gp41 subunit, is a critical component of the virus-cell entry machinery. Here, we report the ...The HIV-1 fusion peptide, comprising 15 to 20 hydrophobic residues at the N terminus of the Env-gp41 subunit, is a critical component of the virus-cell entry machinery. Here, we report the identification of a neutralizing antibody, N123-VRC34.01, which targets the fusion peptide and blocks viral entry by inhibiting conformational changes in gp120 and gp41 subunits of Env required for entry. Crystal structures of N123-VRC34.01 liganded to the fusion peptide, and to the full Env trimer, revealed an epitope consisting of the N-terminal eight residues of the gp41 fusion peptide and glycan N88 of gp120, and molecular dynamics showed that the N-terminal portion of the fusion peptide can be solvent-exposed. These results reveal the fusion peptide to be a neutralizing antibody epitope and thus a target for vaccine design.
History
DepositionFeb 18, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 25, 2016Provider: repository / Type: Initial release
Revision 1.1Jun 1, 2016Group: Derived calculations
Revision 1.2Sep 20, 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 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support
Item: _pdbx_audit_support.funding_organization / _pdbx_audit_support.grant_number
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.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_unobs_or_zero_occ_atoms.auth_asym_id / _pdbx_unobs_or_zero_occ_atoms.auth_seq_id / _pdbx_unobs_or_zero_occ_atoms.label_asym_id / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: BG505 SOSIP.664 gp120
B: BG505 SOSIP.664 gp41
C: BG505 SOSIP.664 gp120
L: PGT122 Fab light chain
E: VRC34.01 Fab heavy chain
F: VRC34.01 Fab light chain
G: VRC34.01 Fab heavy chain
D: BG505 SOSIP.664 gp41
H: VRC34.01 Fab light chain
I: PGT122 Fab heavy chain
J: PGT122 Fab light chain
K: PGT122 Fab heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)354,77455
Polymers332,31812
Non-polymers22,45743
Water0
1
A: BG505 SOSIP.664 gp120
B: BG505 SOSIP.664 gp41
E: VRC34.01 Fab heavy chain
F: VRC34.01 Fab light chain
I: PGT122 Fab heavy chain
J: PGT122 Fab light chain
hetero molecules

A: BG505 SOSIP.664 gp120
B: BG505 SOSIP.664 gp41
E: VRC34.01 Fab heavy chain
F: VRC34.01 Fab light chain
I: PGT122 Fab heavy chain
J: PGT122 Fab light chain
hetero molecules

A: BG505 SOSIP.664 gp120
B: BG505 SOSIP.664 gp41
E: VRC34.01 Fab heavy chain
F: VRC34.01 Fab light chain
I: PGT122 Fab heavy chain
J: PGT122 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)533,28484
Polymers498,47618
Non-polymers34,80866
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
2
C: BG505 SOSIP.664 gp120
L: PGT122 Fab light chain
G: VRC34.01 Fab heavy chain
D: BG505 SOSIP.664 gp41
H: VRC34.01 Fab light chain
K: PGT122 Fab heavy chain
hetero molecules

C: BG505 SOSIP.664 gp120
L: PGT122 Fab light chain
G: VRC34.01 Fab heavy chain
D: BG505 SOSIP.664 gp41
H: VRC34.01 Fab light chain
K: PGT122 Fab heavy chain
hetero molecules

C: BG505 SOSIP.664 gp120
L: PGT122 Fab light chain
G: VRC34.01 Fab heavy chain
D: BG505 SOSIP.664 gp41
H: VRC34.01 Fab light chain
K: PGT122 Fab heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)531,03881
Polymers498,47618
Non-polymers32,56263
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-y+1,x-y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
Unit cell
Length a, b, c (Å)252.296, 252.296, 561.202
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number155
Space group name H-MH32
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resseq 31:141 or resseq 150:184 or resseq...
21(chain C and (resseq 31:141 or resseq 150:184 or resseq...
12chain L
22chain J
13(chain B and (resseq 512:519 or resseq 521:547 or resseq 569:664))
23(chain D and (resseq 512:519 or resseq 521:547 or resseq 569:664))
14chain G or chain H
24chain E or chain F
15chain K
25chain I

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resseq 31:141 or resseq 150:184 or resseq...A31 - 141
121(chain A and (resseq 31:141 or resseq 150:184 or resseq...A150 - 184
131(chain A and (resseq 31:141 or resseq 150:184 or resseq...A190 - 309
141(chain A and (resseq 31:141 or resseq 150:184 or resseq...A312 - 320
151(chain A and (resseq 31:141 or resseq 150:184 or resseq...A321
161(chain A and (resseq 31:141 or resseq 150:184 or resseq...A321
171(chain A and (resseq 31:141 or resseq 150:184 or resseq...A322 - 398
181(chain A and (resseq 31:141 or resseq 150:184 or resseq...A411 - 504
191(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1088 - 1092
1101(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1133
1111(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1137
1121(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1157 - 1161
1131(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1169
1141(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1197 - 1198
1151(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1234 - 1235
1161(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1262 - 1265
1171(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1268 - 1269
1181(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1276
1191(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1295 - 1296
1201(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1301 - 1302
1211(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1331 - 1340
1221(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1355
1231(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1363 - 1364
1241(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1386 - 1387
1251(chain A and (resseq 31:141 or resseq 150:184 or resseq...A1392 - 1393
211(chain C and (resseq 31:141 or resseq 150:184 or resseq...C31 - 141
221(chain C and (resseq 31:141 or resseq 150:184 or resseq...C150 - 184
231(chain C and (resseq 31:141 or resseq 150:184 or resseq...C190 - 309
241(chain C and (resseq 31:141 or resseq 150:184 or resseq...C312 - 320
251(chain C and (resseq 31:141 or resseq 150:184 or resseq...C321
261(chain C and (resseq 31:141 or resseq 150:184 or resseq...C321
271(chain C and (resseq 31:141 or resseq 150:184 or resseq...C322 - 398
281(chain C and (resseq 31:141 or resseq 150:184 or resseq...C411 - 504
291(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1088 - 1092
2101(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1133
2111(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1137
2121(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1157 - 1161
2131(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1169
2141(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1197 - 1198
2151(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1234 - 1235
2161(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1262 - 1265
2171(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1268 - 1269
2181(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1276
2191(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1295 - 1296
2201(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1301 - 1302
2211(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1331 - 1340
2221(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1355
2231(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1363 - 1364
2241(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1386 - 1387
2251(chain C and (resseq 31:141 or resseq 150:184 or resseq...C1392 - 1393
112chain LL6 - 210
212chain JJ6 - 210
113(chain B and (resseq 512:519 or resseq 521:547 or resseq 569:664))B512 - 519
123(chain B and (resseq 512:519 or resseq 521:547 or resseq 569:664))B521 - 547
133(chain B and (resseq 512:519 or resseq 521:547 or resseq 569:664))B569 - 664
213(chain D and (resseq 512:519 or resseq 521:547 or resseq 569:664))D512 - 519
223(chain D and (resseq 512:519 or resseq 521:547 or resseq 569:664))D521 - 547
233(chain D and (resseq 512:519 or resseq 521:547 or resseq 569:664))D569 - 664
114chain G or chain HG1 - 214
124chain G or chain HH1 - 212
214chain E or chain FE1 - 214
224chain E or chain FF1 - 212
115chain KK1 - 211
215chain II1 - 211

NCS ensembles :
ID
1
2
3
4
5

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Components

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BG505 SOSIP.664 ... , 2 types, 4 molecules ACBD

#1: Protein BG505 SOSIP.664 gp120 / Endogenous retrovirus group K member 113 Env polyprotein / Endogenous retrovirus group K member 13- ...Endogenous retrovirus group K member 113 Env polyprotein / Endogenous retrovirus group K member 13-1 Env polyprotein / Endogenous retrovirus group K member 18 Env polyprotein / Endogenous retrovirus group K member 19 Env polyprotein / Endogenous retrovirus group K member 21 Env polyprotein / Endogenous retrovirus group K member 24 Env polyprotein / Endogenous retrovirus group K member 25 Env polyprotein / Endogenous retrovirus group K member 6 Env polyprotein / Endogenous retrovirus group K member 8 Env polyprotein / Endogenous retrovirus group K member 9 Env polyprotein


Mass: 54064.277 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6
#2: Protein BG505 SOSIP.664 gp41 / Endogenous retrovirus group K member 113 Env polyprotein / Endogenous retrovirus group K member 13- ...Endogenous retrovirus group K member 113 Env polyprotein / Endogenous retrovirus group K member 13-1 Env polyprotein / Endogenous retrovirus group K member 18 Env polyprotein / Endogenous retrovirus group K member 19 Env polyprotein / Endogenous retrovirus group K member 21 Env polyprotein / Endogenous retrovirus group K member 24 Env polyprotein / Endogenous retrovirus group K member 25 Env polyprotein / Endogenous retrovirus group K member 6 Env polyprotein / Endogenous retrovirus group K member 8 Env polyprotein / Endogenous retrovirus group K member 9 Env polyprotein


Mass: 17162.525 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: env / Production host: Homo sapiens (human) / References: UniProt: Q2N0S6

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Antibody , 4 types, 8 molecules LJEGFHIK

#3: Antibody PGT122 Fab light chain


Mass: 22560.941 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#4: Antibody VRC34.01 Fab heavy chain


Mass: 23797.615 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#5: Antibody VRC34.01 Fab light chain


Mass: 23138.766 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#6: Antibody PGT122 Fab heavy chain


Mass: 25434.691 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)

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Sugars , 8 types, 43 molecules

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


Type: oligosaccharide / Mass: 1235.105 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,7,6/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-3-3/a4-b1_b4-c1_c3-d1_c6-e1_e3-f1_e6-g1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}}LINUCSPDB-CARE
#8: Polysaccharide 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
#9: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 14
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#10: Polysaccharide alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D- ...alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1072.964 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-2DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{[(2+1)][a-D-Manp]{}}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#11: Polysaccharide
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.: 4
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
#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.: 2
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-(1-3)-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.: 1
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: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 16
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: 5.17 Å3/Da / Density % sol: 76.22 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 0.5M Sodium Chloride, 0.1M Tris-HCl pH8.5, 5% PEG 8000 and 20% 2-methyl-2, 4- pentanediol

-
Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 15, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 4.3→50 Å / Num. obs: 39396 / % possible obs: 82.7 % / Redundancy: 4.6 % / Biso Wilson estimate: 127.24 Å2 / Rmerge(I) obs: 0.132 / Rpim(I) all: 0.063 / Rrim(I) all: 0.14 / Χ2: 0.766 / Net I/av σ(I): 9.812 / Net I/σ(I): 3.7 / Num. measured all: 182597
Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allCC1/2Rpim(I) allΧ2% possible allRrim(I) all
4.3-4.454.20.90323820.8240.4350.66350.7
4.45-4.634.30.80926540.8780.3860.69656.10.901
4.63-4.844.30.75631430.9210.3580.68666.80.84
4.84-5.14.40.59937730.9430.2840.67279.80.666
5.1-5.424.70.62542470.9460.2960.67689.80.694
5.42-5.834.90.50245400.9540.2370.68695.70.557
5.83-6.424.80.37346540.9690.1770.70497.90.415
6.42-7.354.80.21446690.9870.1010.75897.90.238
7.35-9.254.80.09346490.9960.0440.87296.60.104
9.25-504.60.05446850.9970.0261.09594.30.06

-
Processing

Software
NameVersionClassification
PHENIXrefinement
HKL-2000data collection
HKL-2000data scaling
PDB_EXTRACT3.2data extraction
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 4.301→48.343 Å / SU ML: 0.71 / Cross valid method: FREE R-VALUE / σ(F): 2 / Phase error: 43.87 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.309 1315 5.1 %
Rwork0.2811 24471 -
obs0.2825 25786 54.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 423.48 Å2 / Biso mean: 215.7774 Å2 / Biso min: 102.56 Å2
Refinement stepCycle: final / Resolution: 4.301→48.343 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22452 0 1486 0 23938
Biso mean--231.65 --
Num. residues----2915
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00624611
X-RAY DIFFRACTIONf_angle_d1.19633715
X-RAY DIFFRACTIONf_chiral_restr0.0674125
X-RAY DIFFRACTIONf_plane_restr0.0054109
X-RAY DIFFRACTIONf_dihedral_angle_d12.814633
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A4884X-RAY DIFFRACTION5.236TORSIONAL
12C4884X-RAY DIFFRACTION5.236TORSIONAL
21L1826X-RAY DIFFRACTION5.236TORSIONAL
22J1826X-RAY DIFFRACTION5.236TORSIONAL
31B1158X-RAY DIFFRACTION5.236TORSIONAL
32D1158X-RAY DIFFRACTION5.236TORSIONAL
41G4117X-RAY DIFFRACTION5.236TORSIONAL
42E4117X-RAY DIFFRACTION5.236TORSIONAL
51K2036X-RAY DIFFRACTION5.236TORSIONAL
52I2036X-RAY DIFFRACTION5.236TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 9

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
4.301-4.47310.3529130.35231641773
4.4731-4.67650.3542330.321847050310
4.6765-4.92290.3672450.32286591018
4.9229-5.23090.3006610.30251463152430
5.2309-5.63430.33191320.31852485261750
5.6343-6.20020.36022320.34334580481292
6.2002-7.0950.36132710.33374845511698
7.095-8.92970.31242730.28244819509297
8.9297-48.34610.26012550.22724780503593
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)
11.4590.8303-0.64921.22050.59711.5166-0.9617-0.50940.2383-0.12931.16640.71240.4316-0.67650.05391.3588-0.0213-0.01950.75610.08231.29429.176517.5424175.5241
21.98860.50260.82051.00791.20181.37860.0239-0.67080.19320.0593-0.5773-0.44540.07330.1648-0.00051.13980.0588-0.02050.92510.03371.438212.41216.9977209.8937
30.35771.0868-0.38261.45060.56521.35770.1117-1.3709-0.180.25050.26020.4027-1.44420.10780.0271.9478-0.1569-0.04750.4495-0.07251.23414.369530.931192.8374
40.44340.211-0.25440.3425-0.15750.229-0.21350.36150.1317-0.18490.10230.1478-0.1919-0.00840.35051.5706-1.0469-0.84520.9617-0.43772.079619.682922.183151.7039
50.20140.6226-0.08211.84520.07532.06440.8174-0.1771-1.1563-0.2710.2817-0.0456-0.8010.4160.46830.96470.5308-0.26570.6457-0.20381.47929.10819.0878154.2002
60.3606-0.14240.11870.8977-0.29350.1068-0.0978-0.10630.3057-0.21320.0974-0.3944-0.1409-0.0379-0.21671.7997-0.9459-0.05180.4333-1.01931.65796.9795.9893179.2107
75.0469-0.0136-1.05660.21790.0430.2384-0.30161.01070.32881.0370.11770.4646-0.171-0.232-0.3221.1898-0.56150.21250.3490.00571.3394-1.62986.7392164.5561
80.12590.41990.33161.39071.11790.9048-1.00230.2484-1.0473-0.71090.176-0.5795-0.35380.8613-0.67762.1617-0.52090.44741.43640.93491.8052-4.774612.7405146.543
90.0536-0.0410.04620.0324-0.02090.0613-0.48460.31580.29280.84280.04370.8298-0.2645-0.4233-0.00121.75270.4235-0.33151.3816-0.0012.7531-7.279629.9378145.5735
100.5256-0.7831-0.47321.15660.69680.41980.30050.00310.0853-0.3390.326-0.1039-0.2191-0.23661.59852.28821.5509-0.3021.29130.28921.6244-1.709328.0003153.491
110.5246-0.6687-0.21861.16210.83231.0984-0.1991-0.5107-0.73540.7042-0.03810.59270.3082-0.55210.04351.73290.82711.3062.96381.59872.1322-13.708215.596151.8569
121.1625-0.8954-1.00420.95750.95280.99520.6654-0.45370.1014-0.53081.0721-0.36450.2221-0.49990.29362.4432-0.5460.05411.91741.17382.7469-15.047-0.2212139.706
130.23130.63790.94760.21671.82282.5382-0.47480.06330.03230.07270.35110.1738-0.2578-0.32860.07491.64610.1331-0.07951.2434-0.16721.3752104.869172.2717258.3064
141.2789-0.21550.27040.1073-0.70742.6684-0.30850.3209-0.221-0.23370.1271-0.3635-0.73630.0372-0.00741.18960.4894-0.22990.989-0.24211.276191.587176.0849256.2911
150.0735-0.0296-0.0420.01480.00930.18660.83380.7351-0.36470.9138-1.0869-0.21120.9094-1.15202.70520.45060.04692.1688-0.23482.626485.451934.9837217.1914
160.2399-0.25840.13030.3273-0.23150.1444-0.41250.8733-0.55490.11971.4548-1.24150.6841-0.0410.00022.2026-0.52580.19842.2263-0.31691.716477.259341.7161219.8098
170.03850.29150.11351.08410.52050.33860.73861.0656-0.75610.40870.481-0.7579-0.26260.05860.02741.13380.3905-0.14092.6463-0.78872.277878.643431.3582194.4003
180.0182-0.07520.06680.1069-0.10150.0750.4490.5992-0.90120.6283-1.4112-1.46140.40610.1729-0.00871.5899-0.0959-0.04323.4851-1.05292.274177.831820.8333178.4362
191.0867-0.07230.25242.7595-0.51531.10980.37920.1454-0.07760.0980.88390.7445-0.19330.45221.09291.0741-2.1013-0.38560.9587-0.31670.840136.738528.3363154.76
200.5978-0.20560.14690.34060.08350.5579-0.38521.3617-0.10120.3765-0.1130.9638-1.77490.25770.11913.0189-1.2266-0.25021.5554-1.04171.280656.807951.6864173.1813
210.925-0.18390.03861.20710.20750.0544-0.29640.67530.3220.00880.2843-0.574-0.7059-0.02640.0633.5738-0.73720.15711.31120.10030.92931.983448.7384143.4935
221.7247-0.7752-0.5313.80340.550.2824-0.6026-0.13440.2349-1.64210.02361.5005-1.76990.3498-1.56092.5928-1.28620.1122.0870.35670.68736.223250.268153.4181
232.2361-0.468-2.60241.01560.87093.2008-0.90381.9829-0.3951-0.19380.9984-1.34281.6746-1.90330.0824.4183-1.8416-0.68152.74260.43022.392460.730760.9057159.1909
240.7723-0.05510.00173.91940.3040.15270.4981-0.357-0.8955-0.7325-0.2483-0.52830.2836-0.6556-0.24360.3161-0.0739-0.24382.5914-0.05661.393483.820754.35295.8594
250.36640.56710.15670.97830.4760.40060.5433-0.13590.0129-0.2103-1.11310.37390.1501-0.5542-0.00011.96350.0066-0.63262.53810.08331.87453.60148.0733277.5068
260.0661-0.0422-0.08840.04430.0780.15860.5468-0.1505-0.766-0.21540.60920.58010.3739-0.29292.17191.38621.332-1.16551.7997-0.06441.901497.379166.4418298.969
271.4437-0.00141.820.00220.0042.2883-0.2864-0.28460.34070.3186-0.4485-0.1548-0.2394-0.587-1.28090.72191.12390.08561.1801-0.25381.7224105.180174.3556296.6287
280.33070.47990.33690.90810.27010.5603-0.1241-0.84850.3012-0.00290.11110.6693-0.20610.2054-0.17760.67540.7186-0.03772.14940.15751.419117.373969.927271.3935
290.7645-0.58060.92140.6735-0.70791.2007-0.76750.83980.59160.8512-0.4979-0.3229-1.15810.2463-0.42321.2390.02680.62230.68810.00391.1345118.307782.298294.9184
300.1568-0.0533-0.15990.04350.0540.15780.27080.2433-0.20850.0008-0.08050.4905-0.0892-0.1640.32942.16680.1976-0.05612.0775-1.64373.2193100.361991.0886306.8661
310.6077-0.77230.76422.092-0.50731.14560.0806-1.21080.064-0.18051.6280.8972-0.9679-0.75830.15521.7570.2726-0.6042.4434-1.0122.127102.753288.1511297.3953
320.185-0.20570.00470.2428-0.0043-0.00410.12440.18670.153-0.39690.1476-0.614-0.25120.2222-0.06491.78190.13581.23370.5022-0.21261.9426119.367692.4677298.9632
330.90330.11940.49690.22630.08870.27740.2343-0.3023-0.41250.01020.44450.3911-0.1793-0.17830.82623.59020.08271.36090.97980.18582.1786133.945885.9461311.0011
340.25960.3020.23720.35580.28150.29280.4648-0.467-0.87010.1042-1.4372-0.13470.7021-1.6797-0.05441.70280.76470.0643.36660.02532.404662.698267.8026305.6541
352.90722.0048-0.90111.4019-0.61750.2744-0.2827-1.4848-0.4107-0.7364-0.6283-0.06520.2418-0.0053-0.71861.36660.68690.3412.3262-0.4320.500872.586168.4955308.763
360.1661-0.117-0.01580.09070.0079-0.00390.54860.84850.1285-0.3984-0.5125-0.26160.26950.363-0.57560.52770.7678-0.08572.3888-0.34691.346774.906372.6661297.3233
370.60730.0061-0.47280.7155-0.07731.0121-0.3504-0.1082-0.7415-0.8351-0.75310.7167-0.4797-0.2426-1.71721.64841.73410.19372.8653-0.56941.413270.667769.3938304.2881
380.0602-0.0292-0.06160.0491-0.01060.0873-0.512-0.316-0.42770.3705-0.4604-0.0397-0.31520.33640.00112.59170.5133-1.32153.7341-0.54162.558849.819668.0201294.3482
390.2851-0.0139-0.04260.2309-0.12510.0723-0.14660.2852-0.26721.09210.37790.16370.0545-1.7734-0.00142.0855-0.43510.25744.58730.32641.885244.823147.7158287.9251
400.9316-0.49740.00310.48640.30240.4226-0.0258-0.84460.63240.46010.3685-0.27410.1369-0.58460.68260.99660.977-0.32883.82770.96611.676249.141753.4417292.1957
410.385-0.20540.37410.2837-0.45910.73770.0856-1.0915-0.47450.722-0.8345-0.3305-0.40160.3377-0.321.2287-1.59270.03613.96620.09242.318339.483844.2544290.7866
420.5601-0.216-0.01590.26790.09880.0449-0.164-0.34030.37320.4022-1.0084-1.3518-1.3442-0.90440.00082.8051-0.6051-0.4042.0401-0.01932.039443.063540.0234245.9912
430.05870.0377-0.00660.06730.0660.11240.6106-0.6002-0.8220.46960.5185-0.14990.1295-0.8067-0.00071.9519-0.3189-0.49752.6868-0.39371.818135.592439.7931248.5024
440.17890.35460.48311.79720.50940.9296-0.3507-0.2473-0.4207-0.72090.09140.59381.6932-0.9644-0.13780.423-0.3859-0.81242.23570.37152.367749.700534.0954245.6412
450.17720.26490.2840.53420.22770.51822.7486-0.23120.2242.2068-2.5171-0.48451.03670.06640.00371.7926-0.4145-0.03133.3302-0.37972.763665.270734.2699263.3984
460.378-0.18690.12110.1032-0.06570.04310.06810.073-0.1385-0.6654-0.254-0.17630.2029-0.04210.00011.22020.0097-0.4952.7445-0.25472.02751.419422.6026232.5063
470.1635-0.26330.11940.404-0.24970.16771.4211-0.9681-0.37562.43680.5781-1.02580.2925-1.53560.03173.2714-0.4551-0.99423.13610.18972.644468.499717.6587267.2367
480.20190.43450.49560.99120.97011.2892-0.55250.7796-0.3173-0.0715-0.24690.1506-0.6063-0.5913-1.21980.7277-2.7704-0.58053.4579-1.2341.954570.658859.1217203.6285
490.8017-1.1699-0.28071.33570.61440.113-1.25740.6042-0.28380.31431.3680.5631-0.142.26720.10021.8532-0.57180.2512.4975-0.31481.815771.339347.9558204.7792
500.5556-0.23460.05260.1065-0.03370.00340.16572.07450.34231.04790.50571.1971-1.70210.98180.01123.2202-1.63510.01622.17240.51672.863363.455534.7103186.8987
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 31 through 117 )A31 - 117
2X-RAY DIFFRACTION2chain 'A' and (resid 118 through 235 )A118 - 235
3X-RAY DIFFRACTION3chain 'A' and (resid 236 through 507 )A236 - 507
4X-RAY DIFFRACTION4chain 'B' and (resid 512 through 523 )B512 - 523
5X-RAY DIFFRACTION5chain 'B' and (resid 524 through 544 )B524 - 544
6X-RAY DIFFRACTION6chain 'B' and (resid 545 through 575 )B545 - 575
7X-RAY DIFFRACTION7chain 'B' and (resid 576 through 595 )B576 - 595
8X-RAY DIFFRACTION8chain 'B' and (resid 596 through 610 )B596 - 610
9X-RAY DIFFRACTION9chain 'B' and (resid 611 through 622 )B611 - 622
10X-RAY DIFFRACTION10chain 'B' and (resid 623 through 637 )B623 - 637
11X-RAY DIFFRACTION11chain 'B' and (resid 638 through 650 )B638 - 650
12X-RAY DIFFRACTION12chain 'B' and (resid 651 through 664 )B651 - 664
13X-RAY DIFFRACTION13chain 'C' and (resid 31 through 258 )C31 - 258
14X-RAY DIFFRACTION14chain 'C' and (resid 259 through 505 )C259 - 505
15X-RAY DIFFRACTION15chain 'L' and (resid 6 through 26 )L6 - 26
16X-RAY DIFFRACTION16chain 'L' and (resid 27 through 89 )L27 - 89
17X-RAY DIFFRACTION17chain 'L' and (resid 90 through 174 )L90 - 174
18X-RAY DIFFRACTION18chain 'L' and (resid 175 through 210 )L175 - 210
19X-RAY DIFFRACTION19chain 'E' and (resid 1 through 111 )E1 - 111
20X-RAY DIFFRACTION20chain 'E' and (resid 112 through 214 )E112 - 214
21X-RAY DIFFRACTION21chain 'F' and (resid 1 through 38 )F1 - 38
22X-RAY DIFFRACTION22chain 'F' and (resid 39 through 128 )F39 - 128
23X-RAY DIFFRACTION23chain 'F' and (resid 129 through 212 )F129 - 212
24X-RAY DIFFRACTION24chain 'G' and (resid 1 through 111 )G1 - 111
25X-RAY DIFFRACTION25chain 'G' and (resid 112 through 214 )G112 - 214
26X-RAY DIFFRACTION26chain 'D' and (resid 512 through 523 )D512 - 523
27X-RAY DIFFRACTION27chain 'D' and (resid 524 through 544 )D524 - 544
28X-RAY DIFFRACTION28chain 'D' and (resid 545 through 575 )D545 - 575
29X-RAY DIFFRACTION29chain 'D' and (resid 576 through 615 )D576 - 615
30X-RAY DIFFRACTION30chain 'D' and (resid 616 through 622 )D616 - 622
31X-RAY DIFFRACTION31chain 'D' and (resid 623 through 637 )D623 - 637
32X-RAY DIFFRACTION32chain 'D' and (resid 638 through 650 )D638 - 650
33X-RAY DIFFRACTION33chain 'D' and (resid 651 through 664 )D651 - 664
34X-RAY DIFFRACTION34chain 'H' and (resid 1 through 18 )H1 - 18
35X-RAY DIFFRACTION35chain 'H' and (resid 19 through 38 )H19 - 38
36X-RAY DIFFRACTION36chain 'H' and (resid 39 through 61 )H39 - 61
37X-RAY DIFFRACTION37chain 'H' and (resid 62 through 102 )H62 - 102
38X-RAY DIFFRACTION38chain 'H' and (resid 103 through 113 )H103 - 113
39X-RAY DIFFRACTION39chain 'H' and (resid 114 through 150 )H114 - 150
40X-RAY DIFFRACTION40chain 'H' and (resid 151 through 174 )H151 - 174
41X-RAY DIFFRACTION41chain 'H' and (resid 175 through 212 )H175 - 212
42X-RAY DIFFRACTION42chain 'I' and (resid 1 through 56 )I1 - 56
43X-RAY DIFFRACTION43chain 'I' and (resid 57 through 87 )I57 - 87
44X-RAY DIFFRACTION44chain 'I' and (resid 88 through 141 )I88 - 141
45X-RAY DIFFRACTION45chain 'I' and (resid 142 through 211 )I142 - 211
46X-RAY DIFFRACTION46chain 'J' and (resid 6 through 114 )J6 - 114
47X-RAY DIFFRACTION47chain 'J' and (resid 115 through 210 )J115 - 210
48X-RAY DIFFRACTION48chain 'K' and (resid 1 through 87 )K1 - 87
49X-RAY DIFFRACTION49chain 'K' and (resid 88 through 141 )K88 - 141
50X-RAY DIFFRACTION50chain 'K' and (resid 142 through 211 )K142 - 211

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