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- PDB-7orb: Crystal structure of the L452R mutant receptor binding domain of ... -

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Basic information

Entry
Database: PDB / ID: 7orb
TitleCrystal structure of the L452R mutant receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with COVOX-75 and COVOX-253 Fabs
Components
  • (COVOX-253 Fab ...) x 2
  • (COVOX-75 Fab ...) x 2
  • Spike protein S1
KeywordsVIRAL PROTEIN / SARS-CoV-2 B.1.1.7 variant / B.1.351 variant / P.1 variant / B.1.617 variant / antibody / receptor-binding-domain / spike / neutralisation / VIRAL PROTEIN/IMMUNE SYSTEM
Function / homology
Function and homology information


Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane ...Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / membrane / identical protein binding / plasma membrane
Similarity search - Function
Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like ...Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / PHOSPHATE ION / Spike glycoprotein
Similarity search - Component
Biological speciesSevere acute respiratory syndrome coronavirus 2
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsZhou, D. / Ren, J. / Stuart, D.I.
Funding support United Kingdom, China, 2items
OrganizationGrant numberCountry
Medical Research Council (MRC, United Kingdom)MR/N00065X/1 United Kingdom
CAMS Innovation Fund for Medical Sciences (CIFMS)2018-I2M-2-002 China
CitationJournal: Cell / Year: 2021
Title: Reduced neutralization of SARS-CoV-2 B.1.617 by vaccine and convalescent serum.
Authors: Liu, C. / Ginn, H.M. / Dejnirattisai, W. / Supasa, P. / Wang, B. / Tuekprakhon, A. / Nutalai, R. / Zhou, D. / Mentzer, A.J. / Zhao, Y. / Duyvesteyn, H.M.E. / Lopez-Camacho, C. / Slon-Campos, ...Authors: Liu, C. / Ginn, H.M. / Dejnirattisai, W. / Supasa, P. / Wang, B. / Tuekprakhon, A. / Nutalai, R. / Zhou, D. / Mentzer, A.J. / Zhao, Y. / Duyvesteyn, H.M.E. / Lopez-Camacho, C. / Slon-Campos, J. / Walter, T.S. / Skelly, D. / Johnson, S.A. / Ritter, T.G. / Mason, C. / Costa Clemens, S.A. / Gomes Naveca, F. / Nascimento, V. / Nascimento, F. / Fernandes da Costa, C. / Resende, P.C. / Pauvolid-Correa, A. / Siqueira, M.M. / Dold, C. / Temperton, N. / Dong, T. / Pollard, A.J. / Knight, J.C. / Crook, D. / Lambe, T. / Clutterbuck, E. / Bibi, S. / Flaxman, A. / Bittaye, M. / Belij-Rammerstorfer, S. / Gilbert, S.C. / Malik, T. / Carroll, M.W. / Klenerman, P. / Barnes, E. / Dunachie, S.J. / Baillie, V. / Serafin, N. / Ditse, Z. / Da Silva, K. / Paterson, N.G. / Williams, M.A. / Hall, D.R. / Madhi, S. / Nunes, M.C. / Goulder, P. / Fry, E.E. / Mongkolsapaya, J. / Ren, J. / Stuart, D.I. / Screaton, G.R.
History
DepositionJun 4, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 7, 2021Provider: repository / Type: Initial release
Revision 1.1Jul 21, 2021Group: Database references / Category: citation / citation_author
Item: _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Aug 18, 2021Group: Database references / Category: citation / database_2
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entity_branch_descriptor / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
R: Spike protein S1
H: COVOX-253 Fab heavy chain
L: COVOX-253 Fab light chain
A: COVOX-75 Fab heavy chain
B: COVOX-75 Fab light chain
X: Spike protein S1
C: COVOX-253 Fab heavy chain
D: COVOX-253 Fab light chain
E: COVOX-75 Fab heavy chain
F: COVOX-75 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,81344
Polymers237,77910
Non-polymers6,03334
Water7,512417
1
R: Spike protein S1
H: COVOX-253 Fab heavy chain
L: COVOX-253 Fab light chain
A: COVOX-75 Fab heavy chain
B: COVOX-75 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)121,70520
Polymers118,8905
Non-polymers2,81515
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
X: Spike protein S1
C: COVOX-253 Fab heavy chain
D: COVOX-253 Fab light chain
E: COVOX-75 Fab heavy chain
F: COVOX-75 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)122,10824
Polymers118,8905
Non-polymers3,21819
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)93.239, 149.425, 115.040
Angle α, β, γ (deg.)90.000, 92.025, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "B" and (resid 1 through 3 or resid 5...
d_2ens_1(chain "D" and (resid 1 through 3 or resid 5...
d_3ens_1(chain "L" and (resid 1 through 3 or resid 5...
d_1ens_2(chain "C" and (resid 1 through 45 or resid 47 through 224 or resid 300 through 401))
d_2ens_2(chain "H" and (resid 1 through 45 or resid 47 through 224 or resid 300 through 401))
d_1ens_3(chain "R" and (resid 333 through 345 or resid 347 through 516 or resid 600 through 702))
d_2ens_3(chain "X" and (resid 333 through 345 or resid 347 through 516 or resid 600 through 702))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDAuth asym-IDLabel seq-ID
d_11ens_1ASPGLNB1 - 3
d_12ens_1THRPROB5 - 8
d_13ens_1SERSERB12
d_14ens_1SERSERB14
d_15ens_1GLYGLYB16
d_16ens_1THRTHRB20
d_17ens_1CYSGLNB23 - 27
d_18ens_1SERSERB31
d_19ens_1LEUGLYB33 - 41
d_110ens_1ALAPROB43 - 44
d_111ens_1LEUTYRB46 - 49
d_112ens_1SERSERB52 - 53
d_113ens_1GLYGLYB57
d_114ens_1PROPROB59
d_115ens_1ARGSERB61 - 76
d_116ens_1LEULEUB78
d_117ens_1PROALAB80 - 84
d_118ens_1TYRGLNB86 - 90
d_119ens_1SERSERB93
d_120ens_1PROPROB95
d_121ens_1THRGLYB97 - 99
d_122ens_1GLYLEUB101 - 125
d_123ens_1SERSERB127 - 162
d_124ens_1THRALAB164 - 193
d_125ens_1GLUGLYB195 - 212
d_21ens_1ASPGLND1 - 3
d_22ens_1THRPROD5 - 8
d_23ens_1SERSERD12
d_24ens_1SERSERD14
d_25ens_1GLYGLYD16
d_26ens_1THRTHRD20
d_27ens_1CYSGLND23 - 27
d_28ens_1SERSERD31
d_29ens_1LEUGLYD34 - 42
d_210ens_1ALAPROD44 - 45
d_211ens_1LEUTYRD47 - 50
d_212ens_1SERSERD53 - 54
d_213ens_1GLYGLYD58
d_214ens_1PROPROD60
d_215ens_1ARGSERD62 - 77
d_216ens_1LEULEUD79
d_217ens_1PROALAD81 - 85
d_218ens_1TYRGLND87 - 91
d_219ens_1SERSERD94
d_220ens_1PROPROD96
d_221ens_1THRGLYD98 - 100
d_222ens_1GLYLEUD102 - 126
d_223ens_1SERSERD128 - 163
d_224ens_1THRALAD165 - 194
d_225ens_1GLUGLYD196 - 213
d_31ens_1ASPGLNL1 - 3
d_32ens_1THRPROL5 - 8
d_33ens_1SERSERL12
d_34ens_1SERSERL14
d_35ens_1GLYGLYL16
d_36ens_1THRTHRL20
d_37ens_1CYSGLNL23 - 27
d_38ens_1SERSERL31
d_39ens_1LEUGLYL34 - 42
d_310ens_1ALAPROL44 - 45
d_311ens_1LEUTYRL47 - 50
d_312ens_1SERSERL53 - 54
d_313ens_1GLYGLYL58
d_314ens_1PROPROL60
d_315ens_1ARGSERL62 - 77
d_316ens_1LEULEUL79
d_317ens_1PROALAL81 - 85
d_318ens_1TYRGLNL87 - 91
d_319ens_1SERSERL94
d_320ens_1PROPROL96
d_321ens_1THRGLYL98 - 100
d_322ens_1GLYLEUL102 - 126
d_323ens_1SERSERL128 - 163
d_324ens_1THRALAL165 - 194
d_325ens_1GLUGLYL196 - 213
d_11ens_2GLNLEUC1 - 45
d_12ens_2TRPLYSC47 - 219
d_13ens_2FUCFUCK
d_14ens_2NAGNAGK
d_15ens_2NAGNAGK
d_21ens_2GLNLEUH1 - 45
d_22ens_2TRPLYSH47 - 219
d_23ens_2FUCFUCI
d_24ens_2NAGNAGI
d_25ens_2NAGNAGI
d_11ens_3THRTHRR2 - 14
d_12ens_3PHEGLUR16 - 185
d_13ens_3FUCFUCG
d_14ens_3NAGNAGG
d_15ens_3NAGNAGG
d_16ens_3BMABMAG
d_21ens_3THRTHRX1 - 13
d_22ens_3PHEGLUX15 - 184
d_23ens_3FUCFUCJ
d_24ens_3NAGNAGJ
d_25ens_3NAGNAGJ
d_26ens_3BMABMAJ

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.0397443543125, -0.518278706158, -0.85428775541), (0.747466356071, 0.582803875273, -0.318800391324), (0.663109668789, -0.625880839865, 0.410559059635)-12.1821581268, -20.0873455804, 54.8038184461
2given(-0.0393972562223, 0.516699011843, 0.855260186939), (-0.744731461299, -0.58584409381, 0.319627514928), (0.66620035031, -0.624346721709, 0.407882660012)-34.3094949044, 20.6326702404, 54.8004206694
3given(-0.999997752018, -0.00159666361347, 0.00139521475503), (0.00160143085217, -0.999992861141, 0.0034224387721), (0.00138974031133, 0.00342466541847, 0.999993170121)-46.6559008608, 0.390092394799, 0.0603829155069
4given(-0.999937821641, 0.00996265634159, 0.00500982348177), (-0.0099409797036, -0.999941198109, 0.00433327218936), (0.00505269979633, 0.00428320020005, 0.99997806197)-47.0432028268, 0.237541580187, -0.0638984804296

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Components

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Protein , 1 types, 2 molecules RX

#1: Protein Spike protein S1


Mass: 23194.926 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Severe acute respiratory syndrome coronavirus 2
Gene: S, 2 / Production host: Homo sapiens (human) / References: UniProt: P0DTC2

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Antibody , 4 types, 8 molecules HCLDAEBF

#2: Antibody COVOX-253 Fab heavy chain


Mass: 24371.400 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Homo sapiens (human)
#3: Antibody COVOX-253 Fab light chain


Mass: 23256.641 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 COVOX-75 Fab heavy chain


Mass: 24821.846 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 COVOX-75 Fab light chain


Mass: 23244.861 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 , 4 types, 4 molecules

#6: 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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1056.964 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/4,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-3-4/a4-b1_a6-f1_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]{}}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#8: Polysaccharide alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 894.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-6DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/4,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3-4/a4-b1_a6-e1_b4-c1_c6-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(6+1)][a-D-Manp]{}}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#9: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE

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Non-polymers , 7 types, 447 molecules

#10: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C3H8O3
#11: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H10O3
#12: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#13: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#14: Chemical ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: PO4
#15: Chemical ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER / Bis-tris methane


Mass: 209.240 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H19NO5 / Comment: pH buffer*YM
#16: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 417 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.37 Å3/Da / Density % sol: 63.48 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.1 M BIS-TRIS pH 6.5 and 16% (w/v) PEG 10000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97628 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Apr 30, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97628 Å / Relative weight: 1
ReflectionResolution: 2.5→75 Å / Num. obs: 108845 / % possible obs: 99.8 % / Redundancy: 28.1 % / Biso Wilson estimate: 54.63 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.3 / Rpim(I) all: 0.058 / Net I/σ(I): 5.6
Reflection shellResolution: 2.5→2.58 Å / Mean I/σ(I) obs: 0.4 / Num. unique obs: 5144 / CC1/2: 0.609

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Processing

Software
NameVersionClassification
PHENIX1.19_4092refinement
GDA1.19_4092data collection
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7BEN

7ben


Resolution: 2.5→73.67 Å / SU ML: 0.4227 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.743
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2513 5504 5.08 %
Rwork0.2128 102853 -
obs0.2148 108357 99.31 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 65.47 Å2
Refinement stepCycle: LAST / Resolution: 2.5→73.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16134 0 391 417 16942
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.002416908
X-RAY DIFFRACTIONf_angle_d0.559522981
X-RAY DIFFRACTIONf_chiral_restr0.04292608
X-RAY DIFFRACTIONf_plane_restr0.0042915
X-RAY DIFFRACTIONf_dihedral_angle_d12.28016118
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2DX-RAY DIFFRACTIONTorsion NCS1.50051822445
ens_1d_3LX-RAY DIFFRACTIONTorsion NCS1.46293208506
ens_2d_2HX-RAY DIFFRACTIONTorsion NCS0.288943806319
ens_3d_2XX-RAY DIFFRACTIONTorsion NCS0.47660012684
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.530.36941390.35462805X-RAY DIFFRACTION80.75
2.53-2.550.37371990.3543418X-RAY DIFFRACTION99.81
2.55-2.590.40121910.34283428X-RAY DIFFRACTION99.92
2.59-2.620.38871600.33513456X-RAY DIFFRACTION99.94
2.62-2.650.34972000.31683422X-RAY DIFFRACTION99.92
2.65-2.690.34161750.30093459X-RAY DIFFRACTION99.92
2.69-2.730.33892040.28813402X-RAY DIFFRACTION99.92
2.73-2.770.32111910.283402X-RAY DIFFRACTION99.94
2.77-2.810.30281880.26673470X-RAY DIFFRACTION99.97
2.81-2.860.32261700.26053454X-RAY DIFFRACTION99.92
2.86-2.910.26791490.25113471X-RAY DIFFRACTION99.92
2.91-2.960.3091640.24823447X-RAY DIFFRACTION100
2.96-3.020.30391610.2493487X-RAY DIFFRACTION99.97
3.02-3.080.29461840.24663433X-RAY DIFFRACTION100
3.08-3.150.26331850.24613443X-RAY DIFFRACTION99.94
3.15-3.220.31312030.24363432X-RAY DIFFRACTION100
3.22-3.30.30152080.23183409X-RAY DIFFRACTION100
3.3-3.390.26821550.22393472X-RAY DIFFRACTION99.97
3.39-3.490.24051800.21413466X-RAY DIFFRACTION99.97
3.49-3.60.23451690.21143475X-RAY DIFFRACTION100
3.6-3.730.26481870.20273466X-RAY DIFFRACTION100
3.73-3.880.24492110.20013387X-RAY DIFFRACTION99.97
3.88-4.060.22891620.18873486X-RAY DIFFRACTION100
4.06-4.270.20882100.17613436X-RAY DIFFRACTION99.97
4.27-4.540.20181920.16093442X-RAY DIFFRACTION100
4.54-4.890.20062230.1593432X-RAY DIFFRACTION100
4.89-5.380.18881920.15643453X-RAY DIFFRACTION100
5.38-6.160.23051740.18123472X-RAY DIFFRACTION100
6.16-7.760.21711890.20743500X-RAY DIFFRACTION100
7.76-73.670.23971890.21123528X-RAY DIFFRACTION99.68
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)
13.43248610052-0.551010083041-1.41904373014.01421050387-1.212987988536.47272491390.0451275731220.567677831022-0.256494285935-0.634625187929-0.434891231056-0.296203242130.253376063550.8755324237780.4338804973160.472731552482-0.07777631963140.06886801728840.6236939214750.08023611491290.82792963688420.91636.04524.121
21.708210954130.853409046077-0.1774812182874.68234747979-1.407799409664.21536641988-0.00113883210788-0.2547912586110.5377248832140.2455989945-0.385313082668-0.350826608405-0.6354849713510.5590579702640.2689812374280.577198212429-0.195056326455-0.06247138630850.506966873407-0.0188928150020.82928179883315.38143.64530.061
31.007217433730.5514921576580.03339933497641.85128731167-1.729406878322.284462925030.207278006976-0.273781973053-0.1808750897410.251030494811-0.218452109926-0.0101883272679-0.1289240235480.4088417223150.1717164146330.475930591094-0.136403064580.0413782599350.436381653-0.06885331261050.6632181818285.08324.15340.214
43.005452263811.28300625297-0.2832721108883.66255782589-0.0007897231371192.86118062108-0.5298825672240.4512484705690.4370976032940.2045671166220.03936310897450.331758902179-0.6402302311450.2750364149260.202322958180.503793648336-0.0456065393654-0.01957730860590.315925273277-0.03809917674550.7804351315566.38436.75726.274
58.260623699361.456621790441.376865270551.489928021940.02643050421174.82727801923-0.208252466080.3514445153391.05232816409-0.1898974832290.3801064624330.0249711847953-0.95144275894-0.104085180946-0.1699178086050.602437762452-0.09665760030860.1434322426580.3686879602810.09816367521140.771317503517-27.4428.48438.669
63.76133061804-1.94856938173-0.01996589927741.01749538314-0.1846824818735.54751220074-0.157510442327-0.007128493396071.04991643606-0.4016577865330.1592922209730.0811106151807-0.308940017785-0.02901394725320.05752259671950.449079061656-0.06619109860230.1316433927560.3412302855960.01123547368050.677195383298-19.04322.47842.947
76.37757423153-0.7791408658780.8337259199480.833708560943-0.7844593617514.16743100830.05560373014720.3573454526190.405041110712-0.0352949316663-0.0174446550262-0.04065573267-0.205967495239-0.1961365731-0.07759289002940.481157352274-0.1006857808040.1011405141010.309785967337-0.003172950325150.54408027019-18.32922.69339.96
83.93832626005-1.19375272688-0.3748224803251.560742498271.44167448483.954927203960.1362522910320.1625816931721.345294415110.1110938752420.2627700235550.508635748271-0.3324705843470.248982537782-0.4289935953520.566553674127-0.07132096053650.09793985118250.464016889380.05496021080170.948947769312-51.22623.90447.147
94.11321359201-1.3586952207-0.01401564123213.650533171781.815675170497.17493470723-0.01891043776880.001620866890850.850156385840.205663324438-0.1570214947930.538382554763-0.872555091112-0.5009619626580.05917744759760.6417510193020.005925147604540.1424179034120.468252118985-0.08702500656521.02330500504-55.76328.90651.734
107.34978004025-0.737189609273-2.092215143212.94897914553-0.4699187038780.6947666107680.0883225228502-0.365937382122-0.106836687740.298767207582-0.125975186389-0.241506496871-0.02802201960930.0699263458401-0.03386372225420.495005630875-0.0461763054058-0.04256979155040.4432946902590.009043160522480.391262349456-21.9375.25157.688
114.12690417133-1.376419303380.1851570557772.21875314221-0.06802822563294.18335506008-0.0160566922131-0.7189615192130.4686125144470.7271155760980.01968345981770.0141685855118-0.310698244787-0.118438191759-0.03921211536050.5667974374-0.2164986759850.1049315725040.492454837562-0.1390218270430.504734438132-17.87415.05960.102
127.89090366664-0.191306732031-0.06926817310611.08426259614-0.4594123075760.225898160498-0.0531788517941-0.5154172389480.9555604529260.1767324024490.03290136727270.206734430313-0.295209747321-0.05857133274260.07119315578170.503026995655-0.07837874662010.1171875107260.457870092588-0.1446889628180.681490673364-37.12113.82755.451
136.958870968690.4191650274242.833918158621.26052300555-0.8342258341096.91872658354-0.0355117171521-0.1229822904890.09095204573590.1219354656260.2399619686780.466384706039-0.0499908496596-0.31159784747-0.1946014110670.4261640110330.004851358829160.1258758884120.44321395017-0.06566351495080.787698189491-56.1118.90451.102
142.524025034812.041043170770.7694839024242.915250057982.160347226832.57411513980.222831076459-0.2957605768510.2248710100190.217266898379-0.07862407349540.739067526531-0.128860124167-0.852871008477-0.248854530990.3107893816860.07569627401450.06772498916340.418768835908-0.01034980667290.651248556989-17.7847.9322.609
156.11118807182.578938808544.208083967075.243013040842.382474630982.95807147360.430872117811-1.016401208570.3222035660640.867752045865-0.8151423123091.187023079680.600410369716-1.03102244330.3904737493140.450592025604-0.0889793880460.1044857930660.489367050467-0.166272038930.633992455699-16.07510.53616.14
165.00445623321-0.12305397339-0.09533461863043.659987776791.838466320657.69341296552-0.0441981410182-0.113435505030.407233199708-0.202577932691-0.2854520954330.895930771091-0.57134830774-0.4526290925280.1249232517110.340945015524-0.0128911404908-0.02620474045990.308595472663-0.1093847885110.612664167319-13.3417.4088.196
171.016163127191.512864389822.719815489031.593924831582.881916685276.748299788660.0141694436222-0.04701417407750.110303390943-0.0249218786814-0.00212418777690.0501676897897-0.281996452955-0.2448174895330.1096565958320.2772178655180.03797480421310.003074448431720.350460247295-0.04897977597140.516404204573-9.66412.3146.493
184.88929928322-1.06002770704-1.049388682014.423950631730.6560766672733.87839345140.1575616325740.699398710083-0.307503122562-0.274461066287-0.151630248305-0.7180563925580.4869866480510.3920276058610.01069969240470.3222895431910.0703501321653-0.02736132335330.4253691039-0.1072753412810.479426199175-4.006-10.314-17.602
192.0216292242-4.48491193094-5.779770010676.380467451542.915105108633.07482926849-0.06859367532490.293514203598-2.1186424244-0.0146936413123-0.4429031853130.00831190268836-0.02841553307290.115224904356-0.3112328181140.5440712806730.0744842488886-0.04123803374220.599390773058-0.1182798309460.373808802172-12.677-13.381-17.665
201.19162207863-0.033142533754-1.212924622164.676735800180.8347880122663.890694125080.1128996629930.398216297664-0.236216958184-0.3576459617990.003244755139890.0992698444435-0.2232418144450.598784614732-0.1566027850350.301500552811-0.083229069877-0.05599123473330.453987483578-0.01897843669310.52559649352813.4599.3194.106
212.66357201699-1.37278703517-0.6795255204745.429528714740.844958730433.445837213410.104341486977-0.1059056746090.1562218139360.01238135336570.0709340865927-0.727665756978-0.2954908212180.529653593061-0.189278346210.295648634988-0.05000312961890.002344843300690.417798488262-0.08498443509760.4849870840318.43410.82812.898
226.02592048694-4.98046275962-0.9782816706145.21187756786-0.692237790582.978113900540.1629292491620.531136185106-0.2208806866050.275116665739-0.2974267582150.8196740335290.4016721847280.1545401959210.03724739624960.442439601701-0.0245876618415-0.07854644510920.393998528047-0.1603893849820.6422127686129.0553.3448.564
234.55571499177-0.13281223137-0.6529765450313.279071540222.016049279882.39511125767-0.20191746549-0.0322262611286-0.1426780281110.1815417271330.5905923625090.07537631157880.06754438458630.889403300012-0.3557778301640.3485672981770.00307268204344-0.08801699580860.46250431619-0.02535461566550.347344216958.5947.4811.399
249.30070736139-3.681576253823.022032732535.46289025056-0.2611272349829.017059064660.6382334054841.83635116444-1.04410808721-0.750652013744-0.179671808158-0.1067327043760.6954562001440.0167993766862-0.199545478770.422727078216-0.02064449440910.09134777449790.889664914607-0.2056214999830.467417337004-2.842-7.726-28.775
255.03959223161-1.347760095952.055189380473.727726247810.3493615258428.03558354617-0.08362037105930.6770956326981.06366036923-0.1767977766750.346424838337-0.7762823655690.18367977190.642124403557-0.1555022086440.3525014910160.01311284567290.06588904124880.743316642532-0.07097516755480.5721523767898.205-1.746-19.95
263.490993536422.409123022782.517062397316.94536634096-0.7408012443056.82103769095-0.05843301619151.030380635731.13844658322-0.9395306815920.116685605686-0.513296130033-0.7700105051741.462864067060.2059617025240.557263271469-0.03701201063250.09736089644250.8767926370310.2138105336160.9337971207215.0884.469-25.389
274.57386620486-0.2565888531160.656676479512.03083363427-0.2853446174393.264789410170.1314474783741.201560796940.028266833689-0.2384456474350.269913183461-0.22770009432-0.3980648281190.759324506834-0.3038205604110.4283391897670.05400219374180.09168713893321.04528304628-0.1317946878360.606375471476.941-3.859-24.553
282.369515542781.476743883970.2897570789835.664964808521.916937715762.92978937971-0.032421181610.131641232101-0.130949358324-0.681176377369-0.4208192528910.848645959071-0.0563637449109-0.6533791463390.5372928101960.526635548565-0.1059299792480.07332520954680.563976281442-0.0948195017560.924331432866-67.221-40.08624.015
293.105088805751.249230175580.3419405591353.963551955651.810425741552.96301681684-0.0056970075981-0.120906561327-0.8185169054980.350507911287-0.3821316582710.2106603714230.661120948693-0.4709873474180.1810607189180.583522815677-0.2106712880.131732136860.47129296964-0.02676930231170.850590121014-59.753-42.98432.38
303.008572824381.5040500025-0.9914895798862.031345650460.3644064741522.470466662620.279224217167-0.2852423292720.03620201410850.121680924064-0.2611401847340.1093764919220.290340151097-0.5523874635310.01910533524820.384499224578-0.05767492505940.07128475576090.321783842830.04540935632850.686687378021-53.501-25.939.248
312.41232508793-0.221422782937-0.2148712615380.1742385609030.1381067952854.50255521786-0.261926050929-0.0903043891346-0.07432320268180.0450834065999-0.1335430880740.4650063972790.2229111207160.171150186430.1521994686770.37301491614-0.1013489295160.0777246559840.2705020626740.03174731411080.696022230585-50.518-29.19233.116
326.631687367671.29369529032-0.7173585590292.4597347062-0.1901073135614.60654412614-0.254763140590.294467838146-0.851382750213-0.1407505604730.08983388922520.3880874047670.776839650056-0.1697839932720.1198271589180.459412990567-0.08428002900890.01602921234830.26821829741-0.05546462164380.63411061496-25.15-27.13741.14
338.247602310391.59541961584-0.7822697701924.84380378599-1.694144296854.81656593703-0.06924948542070.5212780309240.0125736501903-0.02891836476450.01994216315910.288585949269-0.01667344216750.355803412447-0.06541281331140.442585051002-0.102246231268-0.01614400409210.354960786778-0.01064656861040.436440841461-28.985-19.85437.529
345.836160227550.7855793399810.6485020130271.444506133820.1160572242410.655809570679-0.01848660915330.551701899149-0.1940428943230.1342609932620.0820272387206-0.171313638976-0.04788535031610.1309630560380.1036424777310.476865154951-0.0885251671019-0.000909503406750.34428297946-0.007086881984620.539869920794-16.147-22.68343.918
357.494306147991.20428353813-1.042424368572.41553035248-1.031258009465.16319894166-0.0908882728098-0.545105533277-1.246046058490.1224976023830.122497475068-0.4923113032010.705203755987-0.286924161227-0.03518755979990.509505148821-0.0191150827763-0.0008035572259840.4791386629120.110239742170.7862628653436.25-25.79150.255
363.661764179250.6459416792362.637282497052.9346483115-1.006295363712.50776591516-0.385266566918-0.731950127724-0.5954119730250.3118830093660.8788177127280.122145183853-0.78324959292-0.260179459746-0.135558146280.4903106621810.02373252565440.04032842117640.652899432044-0.06647889040050.537117315116-20.719-5.66659.023
374.926958547761.34178626986-0.5567098185512.415631116710.6137039419841.968098333850.303876880098-0.348046114908-0.04450503034930.27262429158-0.2740169832240.1631801606940.07940524011330.0226955308235-0.07657542951080.396793027339-0.1083527522860.03789396298690.3666480549660.0348953569370.369397181313-27.634-12.08956.038
385.381483826550.9366938182090.2609562615431.908371681180.5230841600592.354882186530.0833471995094-0.874966824771-0.6454058748460.8593174358130.1467348557220.7076624171930.138189875643-0.200242677833-0.05590574508610.648750252926-0.1044123850290.0746658287620.616893558630.06235737427940.470835327319-30.926-12.58563.37
397.212186451320.909162927448-0.936966532621.940344002620.6105277497470.6459727901080.312027451054-0.732521936174-1.704338274150.432568688677-0.253070468040.2880336478090.5149630460390.777715373760.07775549835530.556832694324-0.103970022874-0.01539532005730.5440174125520.1564508599670.648077795529-20.923-14.34162.202
406.85124497135-0.0576310000377-0.8102246960311.225229003110.5743908985140.947684991496-0.0360978338448-0.589942379066-0.4060892423350.1996093657260.05285977088440.157600191858-0.03673915278310.3027658847290.05522857847920.447881386126-0.165392629412-0.009128063027160.4499982630350.06941014065530.430278133551-17.784-9.22556.476
417.886146852710.393000163892-1.354008737883.046952203770.4908794407383.199593001050.093819459440.488672407233-1.8267111995-0.1700512075690.387648676188-0.7671013503880.5547038783220.4294346940440.2209252646330.459053541677-0.04737456813790.08330805876990.701883018713-0.1029981998781.2151679085116.134-18.13846.147
428.031605004620.331122618444-3.559509287293.674498741041.010361645117.235419375140.179772269556-0.1394483100640.3451670141030.4694707848530.1814900398-0.216900266158-0.251399656845-0.00382049200118-0.2824089451380.442411853018-0.1136478301860.04188293556350.6555258847260.07821533015010.5310256710626.629-8.19852.953
437.822389005571.92683039154-2.66114216972.58336011733-0.1328000633217.07029772151-0.233213699434-0.220713809781-0.08203227668980.3937110172180.329887305564-0.2937606686520.16776562223-0.482385860858-0.178689237790.5270611154140.134138230089-0.02045059577850.4947959553240.02025741935750.6554614553082.884-10.09252.947
447.58758832529-0.307617327748-1.912189868742.267786010691.592764990013.871074335750.1937625731190.826157888617-0.592505626681-0.09665890601380.0518488315518-0.865778848177-0.536711349910.100397608829-0.1722276812580.507332006597-0.06561705374540.06332299695030.630843191579-0.01128223290990.80128280693315.565-8.59344.108
457.77277220811-0.062843400434-2.330622720343.112516652951.182589625285.085905312410.665985991084-1.363882404280.13731936216-0.4645122812680.0384950854634-0.793579769371-0.9605255545391.67265872145-0.3105570139710.517154622357-0.0745196485584-0.1201691198530.9463800826420.02990789205180.74163636533515.455-5.43355.741
463.10916966552.288556171670.8513476374722.67737135893-1.539007697825.617056851930.235716981198-0.1917617841340.3030688680370.0682905737889-0.0743108973855-0.887372833099-0.3893442507890.14792666293-0.3454146615920.3087446497240.0426014270093-0.07827390292590.333796797441-0.06648530615290.657982882092-28.885-7.6072.63
474.34481125731.47199845342-3.217910848256.09923690041-0.245453535322.471761955440.460362942254-1.08332528377-0.02682735666560.803346281252-0.455300974822-0.851055165284-0.6602497472581.845849223540.008711102081890.457819083332-0.13525066028-0.07908825701470.6268893880310.09647792136030.507544831078-30.63-10.1916.172
484.17505996111-0.565572184868-0.8295665464524.12397406286-0.916720398937.33413675689-0.0904806893406-0.17314376009-0.671536063572-0.00116620877174-0.132568402472-0.473025813590.4911074042360.4364791390240.1795352728060.324136460115-0.01452545769550.04547852151630.3493605643940.1161946915130.536090904595-35.294-18.2587.274
493.674387801460.311856260078-1.338746902962.2427446659-2.549185387268.305734500580.141999290146-0.117672217931-0.4519802862510.0491910442287-0.331592242081-0.744271107080.1357546066940.3044044471170.1920076986350.292573433442-0.00552327634277-0.007911049576360.2961280847790.0905552007480.523024598486-31.267-13.3185.452
502.763519763760.758905765327-2.422487474441.7900375641-0.2622180606883.27907973047-0.000307151595420.128659655030.3328214144250.07995016460360.1682146511710.147958787498-0.319697643373-0.545884783294-0.04746007228020.3382295715670.0218029280495-0.05884161054920.3039561429310.04343599064420.543026955866-41.435-13.42517.754
513.55817602642-0.897882588669-0.1624155921942.847345660510.06348793412772.19436609159-0.09613203558930.447060922490.360034086404-0.05358363869160.1402275729610.46074731922-0.0827351249019-0.2283593778730.004273159242690.3143671516940.05514166688940.01835248860120.4342773102110.1231642855850.433754331269-39.4186.315-16.939
523.46133701381-0.05477481315620.7807364144713.920231700381.33491998674.27672092181-0.01948358061240.4268826825420.929011551274-0.011871348632-0.5181846722710.607331795694-0.978891866357-0.557915308440.1602543128750.4557345381390.1529369336620.05899294835030.5082355248660.1078262998170.863295181032-46.30616.316-18.933
534.88255763942-5.103748765412.511601418145.30547460958-2.615509879242.174552484730.06205104307360.6507643052660.6425764079260.448646490271-0.4261787115410.0837426535893-0.415419518990.0647253981980.2818514485930.3975415922970.004138548683650.004495699619420.3800927101780.04688529885070.400470309281-33.32111.485-14.445
547.20590329911-4.2353163446-1.248442628886.251366261121.063535901180.2490286224650.3957757750450.6906502698481.17360368643-0.601870083034-0.3568635311320.1846541789160.4484749530620.306735371648-0.2123276610370.540861672109-0.00594781701639-0.05600855630470.5566408247740.2550121688020.384063471529-34.76815.429-21.229
550.755103023797-0.991780897810.9532535041846.52078813496-0.590369709233.279342718960.04449888466940.264256082001-0.279281135673-0.0440108468059-0.104309886770.7287238544690.36978615208-0.7262194760620.1788853140720.339205969631-0.1095117405840.0779008757680.484371215890.06133209316510.538852745511-60.141-9.1294.096
564.29032106071-1.116745253370.3042158657213.29802467978-1.394253761325.403218942250.0168087135638-0.186154489957-0.1912405308440.03071754565190.2641083104050.5438373119660.112673916596-0.779776631774-0.2755643484970.291461300656-0.01002478634840.02722752288840.3553268726660.06566624895210.48837735881-55.1-10.58612.865
575.80535602784-2.92697294150.9297365119135.00690957153-1.586032866474.959132845350.3015233677460.5019990010750.441663422520.318465546507-0.234744636497-0.240165098411-0.490029257153-0.241519325953-0.05994656279940.424977883616-0.006059387685260.1170182453750.4882092943810.1844181820570.668217318911-55.74-3.1188.486
583.75512858549-0.4190884204761.200864901261.8862396195-2.093933575984.2772504801-0.09300001901660.1969586144920.115412264042-0.1655768652720.4720400955870.182804953810.123224937245-1.0642948731-0.3756635245150.376733060294-0.0320607733820.1056855864160.4677861859530.03825977655210.57678456682-55.257-7.3031.337
593.72745980306-3.15724389039-3.52041282375.19269552110.6631539962637.576550367130.194388731141.00988005270.890154143489-0.4874018027070.1169940089790.0329572354446-0.0069372465078-0.104496619187-0.2268931482530.461637636106-0.0198855698609-0.04240222668680.9091990790250.1661606428490.383946877062-43.8837.677-28.905
606.39906597376-0.979777772101-1.981588809814.084699111170.1553833751385.89129047225-0.145769604519-0.286330705225-0.392256610724-0.06082363719940.4097503038080.7056074669710.373738805944-0.019232391244-0.1641831168760.329286563203-0.0513141967737-0.08681628986980.7798964126730.1938497083080.592303416714-54.8661.707-20.078
616.808043157480.941212941331-2.751155456834.710212862890.9070379211434.96919549576-0.6683801211830.976830265449-0.585211369969-0.5957771551570.0389866619160.6027073087880.496957539206-0.3687538915040.5788506432820.515016149212-0.0733936750485-0.03117629004910.6901561052630.06529819401270.787970258233-51.732-4.587-25.436
625.203574017250.245581727377-0.7277906701551.99979524546-0.2795931691072.64955039979-0.01348645257961.31363082940.26547891739-0.3398826458060.1960552135740.1890529127940.355028076715-1.0283649926-0.2546926688630.4583912088090.00829364809757-0.04630267915650.9924955148710.2539523567210.623767444332-53.5963.694-24.698
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN R AND RESID 332:353 )R332 - 353
2X-RAY DIFFRACTION2( CHAIN R AND RESID 354:442 )R354 - 442
3X-RAY DIFFRACTION3( CHAIN R AND RESID 443:494 )R443 - 494
4X-RAY DIFFRACTION4( CHAIN R AND RESID 495:516 )R495 - 516
5X-RAY DIFFRACTION5( CHAIN H AND RESID 1:17 )H1 - 17
6X-RAY DIFFRACTION6( CHAIN H AND RESID 18:52 )H18 - 52
7X-RAY DIFFRACTION7( CHAIN H AND RESID 53:121 )H53 - 121
8X-RAY DIFFRACTION8( CHAIN H AND RESID 122:185 )H122 - 185
9X-RAY DIFFRACTION9( CHAIN H AND RESID 186:224 )H186 - 224
10X-RAY DIFFRACTION10( CHAIN L AND RESID 1:30 )L1 - 30
11X-RAY DIFFRACTION11( CHAIN L AND RESID 31:76 )L31 - 76
12X-RAY DIFFRACTION12( CHAIN L AND RESID 77:129 )L77 - 129
13X-RAY DIFFRACTION13( CHAIN L AND RESID 130:214 )L130 - 214
14X-RAY DIFFRACTION14( CHAIN A AND RESID 1:17 )A1 - 17
15X-RAY DIFFRACTION15( CHAIN A AND RESID 18:33 )A18 - 33
16X-RAY DIFFRACTION16( CHAIN A AND RESID 34:83 )A34 - 83
17X-RAY DIFFRACTION17( CHAIN A AND RESID 84:133 )A84 - 133
18X-RAY DIFFRACTION18( CHAIN A AND RESID 134:207 )A134 - 207
19X-RAY DIFFRACTION19( CHAIN A AND RESID 208:228 )A208 - 228
20X-RAY DIFFRACTION20( CHAIN B AND RESID 1:18 )B1 - 18
21X-RAY DIFFRACTION21( CHAIN B AND RESID 19:75 )B19 - 75
22X-RAY DIFFRACTION22( CHAIN B AND RESID 76:90 )B76 - 90
23X-RAY DIFFRACTION23( CHAIN B AND RESID 91:113 )B91 - 113
24X-RAY DIFFRACTION24( CHAIN B AND RESID 114:128 )B114 - 128
25X-RAY DIFFRACTION25( CHAIN B AND RESID 129:150 )B129 - 150
26X-RAY DIFFRACTION26( CHAIN B AND RESID 151:163 )B151 - 163
27X-RAY DIFFRACTION27( CHAIN B AND RESID 164:214 )B164 - 214
28X-RAY DIFFRACTION28( CHAIN X AND RESID 333:375 )X333 - 375
29X-RAY DIFFRACTION29( CHAIN X AND RESID 376:442 )X376 - 442
30X-RAY DIFFRACTION30( CHAIN X AND RESID 443:479 )X443 - 479
31X-RAY DIFFRACTION31( CHAIN X AND RESID 480:516 )X480 - 516
32X-RAY DIFFRACTION32( CHAIN C AND RESID 1:39 )C1 - 39
33X-RAY DIFFRACTION33( CHAIN C AND RESID 40:83 )C40 - 83
34X-RAY DIFFRACTION34( CHAIN C AND RESID 84:144 )C84 - 144
35X-RAY DIFFRACTION35( CHAIN C AND RESID 145:224 )C145 - 224
36X-RAY DIFFRACTION36( CHAIN D AND RESID 1:18 )D1 - 18
37X-RAY DIFFRACTION37( CHAIN D AND RESID 19:49 )D19 - 49
38X-RAY DIFFRACTION38( CHAIN D AND RESID 50:76 )D50 - 76
39X-RAY DIFFRACTION39( CHAIN D AND RESID 77:91 )D77 - 91
40X-RAY DIFFRACTION40( CHAIN D AND RESID 92:114 )D92 - 114
41X-RAY DIFFRACTION41( CHAIN D AND RESID 115:129 )D115 - 129
42X-RAY DIFFRACTION42( CHAIN D AND RESID 130:151 )D130 - 151
43X-RAY DIFFRACTION43( CHAIN D AND RESID 152:175 )D152 - 175
44X-RAY DIFFRACTION44( CHAIN D AND RESID 176:198 )D176 - 198
45X-RAY DIFFRACTION45( CHAIN D AND RESID 199:214 )D199 - 214
46X-RAY DIFFRACTION46( CHAIN E AND RESID 1:17 )E1 - 17
47X-RAY DIFFRACTION47( CHAIN E AND RESID 18:33 )E18 - 33
48X-RAY DIFFRACTION48( CHAIN E AND RESID 34:73 )E34 - 73
49X-RAY DIFFRACTION49( CHAIN E AND RESID 74:99 )E74 - 99
50X-RAY DIFFRACTION50( CHAIN E AND RESID 100:123 )E100 - 123
51X-RAY DIFFRACTION51( CHAIN E AND RESID 124:189 )E124 - 189
52X-RAY DIFFRACTION52( CHAIN E AND RESID 190:207 )E190 - 207
53X-RAY DIFFRACTION53( CHAIN E AND RESID 208:217 )E208 - 217
54X-RAY DIFFRACTION54( CHAIN E AND RESID 218:228 )E218 - 228
55X-RAY DIFFRACTION55( CHAIN F AND RESID 1:18 )F1 - 18
56X-RAY DIFFRACTION56( CHAIN F AND RESID 19:75 )F19 - 75
57X-RAY DIFFRACTION57( CHAIN F AND RESID 76:90 )F76 - 90
58X-RAY DIFFRACTION58( CHAIN F AND RESID 91:113 )F91 - 113
59X-RAY DIFFRACTION59( CHAIN F AND RESID 114:128 )F114 - 128
60X-RAY DIFFRACTION60( CHAIN F AND RESID 129:150 )F129 - 150
61X-RAY DIFFRACTION61( CHAIN F AND RESID 151:163 )F151 - 163
62X-RAY DIFFRACTION62( CHAIN F AND RESID 164:214 )F164 - 214

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