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- PDB-5esz: Crystal Structure of Broadly Neutralizing Antibody CH04, Isolated... -

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Basic information

Entry
Database: PDB / ID: 5esz
TitleCrystal Structure of Broadly Neutralizing Antibody CH04, Isolated from Donor CH0219, in Complex with Scaffolded Trimeric HIV-1 Env V1V2 Domain from the Clade AE Strain A244
Components
  • 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
  • CH04 Heavy Chain
  • CH04 Light Chain
KeywordsIMMUNE SYSTEM / HIV-1 / Env / V1V2 / CH0219 / CHAVI
Function / homology
Function and homology information


2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity / IgD immunoglobulin complex / IgA immunoglobulin complex / IgM immunoglobulin complex / IgE immunoglobulin complex / terpenoid biosynthetic process / isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway / CD22 mediated BCR regulation / IgG immunoglobulin complex ...2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity / IgD immunoglobulin complex / IgA immunoglobulin complex / IgM immunoglobulin complex / IgE immunoglobulin complex / terpenoid biosynthetic process / isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway / CD22 mediated BCR regulation / IgG immunoglobulin complex / Fc epsilon receptor (FCERI) signaling / Classical antibody-mediated complement activation / Initial triggering of complement / FCGR activation / immunoglobulin mediated immune response / Role of LAT2/NTAL/LAB on calcium mobilization / Role of phospholipids in phagocytosis / Scavenging of heme from plasma / positive regulation of plasma membrane raft polarization / positive regulation of receptor clustering / positive regulation of establishment of T cell polarity / antigen binding / FCERI mediated Ca+2 mobilization / FCGR3A-mediated IL10 synthesis / host cell endosome membrane / Antigen activates B Cell Receptor (BCR) leading to generation of second messengers / Regulation of Complement cascade / Cell surface interactions at the vascular wall / FCGR3A-mediated phagocytosis / FCERI mediated MAPK activation / B cell receptor signaling pathway / Regulation of actin dynamics for phagocytic cup formation / FCERI mediated NF-kB activation / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / clathrin-dependent endocytosis of virus by host cell / blood microparticle / adaptive immune response / Potential therapeutics for SARS / viral protein processing / immune response / 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 / apoptotic process / host cell plasma membrane / structural molecule activity / virion membrane / extracellular space / extracellular exosome / extracellular region / metal ion binding / plasma membrane
Similarity search - Function
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, conserved site / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase superfamily / YgbB family / 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase signature. / Envelope glycoprotein Gp160 / Retroviral envelope protein / Retroviral envelope protein GP41-like / Gp120 core superfamily / Envelope glycoprotein GP120 ...2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, conserved site / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase superfamily / YgbB family / 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase signature. / Envelope glycoprotein Gp160 / Retroviral envelope protein / Retroviral envelope protein GP41-like / Gp120 core superfamily / Envelope glycoprotein GP120 / Human immunodeficiency virus 1, envelope glycoprotein Gp120 / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
: / Immunoglobulin kappa constant / 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase / Envelope glycoprotein gp160
Similarity search - Component
Biological speciesHomo sapiens (human)
Haemophilus influenzae (bacteria)
Human immunodeficiency virus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 4.191 Å
AuthorsGorman, J. / Yang, M. / Kwong, P.D.
CitationJournal: Nat. Struct. Mol. Biol. / Year: 2016
Title: Structures of HIV-1 Env V1V2 with broadly neutralizing antibodies reveal commonalities that enable vaccine design.
Authors: Gorman, J. / Soto, C. / Yang, M.M. / Davenport, T.M. / Guttman, M. / Bailer, R.T. / Chambers, M. / Chuang, G.Y. / DeKosky, B.J. / Doria-Rose, N.A. / Druz, A. / Ernandes, M.J. / Georgiev, I.S. ...Authors: Gorman, J. / Soto, C. / Yang, M.M. / Davenport, T.M. / Guttman, M. / Bailer, R.T. / Chambers, M. / Chuang, G.Y. / DeKosky, B.J. / Doria-Rose, N.A. / Druz, A. / Ernandes, M.J. / Georgiev, I.S. / Jarosinski, M.C. / Joyce, M.G. / Lemmin, T.M. / Leung, S. / Louder, M.K. / McDaniel, J.R. / Narpala, S. / Pancera, M. / Stuckey, J. / Wu, X. / Yang, Y. / Zhang, B. / Zhou, T. / Mullikin, J.C. / Baxa, U. / Georgiou, G. / McDermott, A.B. / Bonsignori, M. / Haynes, B.F. / Moore, P.L. / Morris, L. / Lee, K.K. / Shapiro, L. / Mascola, J.R. / Kwong, P.D.
History
DepositionNov 17, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 16, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 18, 2018Group: Data collection / Database references / Derived calculations
Category: citation / citation_author / pdbx_struct_oper_list
Item: _citation.journal_abbrev / _citation.journal_volume ..._citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _pdbx_struct_oper_list.symmetry_operation
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_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _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
Revision 2.1Sep 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag
Revision 2.2Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: CH04 Heavy Chain
L: CH04 Light Chain
C: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
G: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
A: CH04 Heavy Chain
B: CH04 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)153,40312
Polymers148,5876
Non-polymers4,8166
Water00
1
H: CH04 Heavy Chain
L: CH04 Light Chain
G: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,8646
Polymers74,2933
Non-polymers2,5703
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: CH04 Heavy Chain
L: CH04 Light Chain
G: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
hetero molecules

H: CH04 Heavy Chain
L: CH04 Light Chain
G: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
hetero molecules

H: CH04 Heavy Chain
L: CH04 Light Chain
G: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
hetero molecules


Theoretical massNumber of molelcules
Total (without water)230,59118
Polymers222,8809
Non-polymers7,7119
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_885-y+3,x-y+3,z1
crystal symmetry operation3_585-x+y,-x+3,z1
3
C: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
A: CH04 Heavy Chain
B: CH04 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,5396
Polymers74,2933
Non-polymers2,2463
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
C: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
A: CH04 Heavy Chain
B: CH04 Light Chain
hetero molecules

C: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
A: CH04 Heavy Chain
B: CH04 Light Chain
hetero molecules

C: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160
A: CH04 Heavy Chain
B: CH04 Light Chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)229,61818
Polymers222,8809
Non-polymers6,7389
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_785-y+2,x-y+3,z1
crystal symmetry operation3_475-x+y-1,-x+2,z1
Unit cell
Length a, b, c (Å)116.716, 116.716, 249.560
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 , 1 types, 2 molecules CG

#3: Protein 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase,Envelope glycoprotein gp160 / MECPS / Endogenous retrovirus group K member 113 Env polyprotein / Endogenous retrovirus group K ...MECPS / 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 7 Env polyprotein / Endogenous retrovirus group K member 8 Env polyprotein / Envelope glycoprotein gp160 / MECPS


Mass: 24333.811 Da / Num. of mol.: 2 / Fragment: UNP Residues 125-205
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Haemophilus influenzae (bacteria), (gene. exp.) Human immunodeficiency virus 1, (gene. exp.) Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) (bacteria)
Strain: ATCC 51907 / DSM 11121 / KW20 / Rd / Gene: ispF, HI_0671, env / Cell line (production host): Expi293 / Production host: Homo sapiens (human)
References: UniProt: P44815, UniProt: Q4QX31, 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase

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Antibody , 2 types, 4 molecules HALB

#1: Antibody CH04 Heavy Chain


Mass: 26205.191 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGHG1 / Cell line (production host): Expi293 / Production host: Homo sapiens (human) / References: UniProt: A0A087WYE1
#2: Antibody CH04 Light Chain


Mass: 23754.359 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: IGKC / Cell line (production host): Expi293 / Production host: Homo sapiens (human) / References: UniProt: P01834

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Sugars , 5 types, 6 molecules

#4: 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-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#5: 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
#6: 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
#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.: 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
#8: 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-ROHGlycam 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
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.3 Å3/Da / Density % sol: 66.6 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5
Details: 54% isopropanol .1M Tris pH 8.5 Cryo used was 15% 2R3R

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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: Jun 8, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 4.19→50 Å / Num. obs: 13064 / % possible obs: 95.8 % / Redundancy: 9.6 % / Rmerge(I) obs: 0.097 / Net I/σ(I): 19.2
Reflection shellResolution: 4.19→4.32 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.769 / Mean I/σ(I) obs: 1.8 / % possible all: 77.6

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Processing

Software
NameVersionClassification
PHENIX(dev_2243: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5ESV

5esv


Resolution: 4.191→47.774 Å / Cross valid method: FREE R-VALUE / σ(F): 1.4 / Phase error: 36.62 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2821 679 5.2 %
Rwork0.2516 --
obs0.2547 13061 92.32 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 4.191→47.774 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8922 0 322 0 9244
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0049455
X-RAY DIFFRACTIONf_angle_d0.82912861
X-RAY DIFFRACTIONf_dihedral_angle_d14.9435606
X-RAY DIFFRACTIONf_chiral_restr0.0531505
X-RAY DIFFRACTIONf_plane_restr0.0041616
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
4.2003-4.52390.29591040.22541818X-RAY DIFFRACTION65
4.5239-4.97780.26171340.22492515X-RAY DIFFRACTION91
4.9778-5.69510.25481510.26042653X-RAY DIFFRACTION94
5.6951-7.16380.35421430.29662665X-RAY DIFFRACTION95
7.1638-33.62250.26951350.26552704X-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)
10.085-0.04670.0630.0382-0.01930.0133-0.037-0.0802-0.14990.16020.1628-0.24610.20590.28020.0593-0.34290.5185-0.1284-0.0135-0.11980.7343-26.2605213.909-0.542
20.00570.0025-0.001-0.00770.0056-0.0024-0.01760.0927-0.0954-0.2386-0.0606-0.10530.13130.0128-0.02080.58510.08320.5420.8864-0.52360.5045-34.4267209.5282-36.1665
30.0171-0.0131-0.00420.0025-0.01460.0106-0.09720.04220.0615-0.0485-0.1079-0.127-0.03940.0928-0.0846-0.27980.34020.31890.67510.03961.0571-8.9758221.0258-11.9876
40.0093-0.01690.00410.01920.00550.01820.09430.09040.0357-0.034-0.0144-0.0441-0.02860.144600.63120.00870.29650.6347-0.17440.6673-30.146225.0873-39.9172
50.00430.005-0.00090.0038-00.0043-0.0139-0.06690.01750.05470.0251-0.0120.00750.0037-00.976-0.0671-0.06280.97370.06841.0697-7.0682203.433154.0732
60.007-0.00750.01290.008-0.00930.0158-0.0141-0.0351-0.03350.09280.00080.0306-0.02250.057700.70580.15840.15520.81960.17350.9144-18.284210.493125.3246
7-0.00130.0039-0.0007-0.0033-0.00490.0012-0.0458-0.0749-0.0040.1408-0.0594-0.0279-0.0289-0.02300.96520.0440.03131.2763-0.02311.0592-10.3428212.350656.4609
80.06650.0789-0.00670.1016-0.00040.0257-0.01-0.0220.04280.0767-0.0376-0.0114-0.0258-0.0236-0.02310.04620.104-0.1223-0.02-0.11120.0542-57.0181175.7048-117.3003
9-0.00160.0041-0.0017-0.0009-0.0031-0.00150.02690.0406-0.00290.0019-0.0146-0.00160.01250.04201.03620.15880.07541.3192-0.14751.1451-59.2779190.374-90.9275
100.1673-0.1172-0.10710.2553-0.19740.3946-0.0887-0.32880.31650.3317-0.17790.0095-0.18770.0408-0.118-0.27250.18780.3140.0659-0.09280.0671-64.9133181.4541-117.3775
11-0.00020.00270.00330.0057-0.01110.0094-0.05040.03460.0572-0.026-0.18020.0269-0.1150.0719-0.07020.9975-0.0452-0.24521.0891-0.74330.6872-62.1463196.8675-64.6306
120.0011-0.0075-0.0040.00850.0080.0029-0.154-0.0479-0.283-0.02210.02390.05850.11740.042100.8560.09690.25490.8534-0.47721.0063-54.4072199.2114-32.3476
130.01190.00650.010.00510.00080.0001-0.06590.0973-0.01480.04630.01660.08530.0265-0.04101.1879-0.1170.21991.142-0.65151.1209-77.3369185.2909-54.4017
140.00430.002-0.00930.00950.01160.0052-0.0265-0.0236-0.09770.057-0.02820.1152-0.01780.0057-00.9847-0.02220.25690.8453-0.24810.7347-69.7475202.0175-23.8206
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'H' and (resid 1 through 119 )
2X-RAY DIFFRACTION2chain 'H' and (resid 120 through 213 )
3X-RAY DIFFRACTION3chain 'L' and (resid 1 through 109 )
4X-RAY DIFFRACTION4chain 'L' and (resid 110 through 213 )
5X-RAY DIFFRACTION5chain 'G' and (resid 111 through 122)
6X-RAY DIFFRACTION6chain 'G' and (resid 126 through 194 )
7X-RAY DIFFRACTION7chain 'G' and (resid 201 through 316 )
8X-RAY DIFFRACTION8chain 'C' and (resid 111 through 122 )
9X-RAY DIFFRACTION9chain 'C' and (resid 126 through 194 )
10X-RAY DIFFRACTION10chain 'C' and (resid 198 through 316 )
11X-RAY DIFFRACTION11chain 'A' and (resid 1 through 113 )
12X-RAY DIFFRACTION12chain 'A' and (resid 114 through 213 )
13X-RAY DIFFRACTION13chain 'B' and (resid 1 through 109 )
14X-RAY DIFFRACTION14chain 'B' and (resid 110 through 213 )

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