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- PDB-6l4z: Crystal structure of Zika NS2B-NS3 protease with compound 6 -

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Basic information

Entry
Database: PDB / ID: 6l4z
TitleCrystal structure of Zika NS2B-NS3 protease with compound 6
Components(Genome polyprotein) x 7
KeywordsVIRAL PROTEIN / Viral protease / Protease inhibitor complex
Function / homology
Function and homology information


flavivirin / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of host TYK2 activity / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT2 activity / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT1 activity / ribonucleoside triphosphate phosphatase activity / viral capsid / double-stranded RNA binding / nucleoside-triphosphate phosphatase / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / symbiont-mediated suppression of host toll-like receptor signaling pathway ...flavivirin / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of host TYK2 activity / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT2 activity / symbiont-mediated suppression of host JAK-STAT cascade via inhibition of STAT1 activity / ribonucleoside triphosphate phosphatase activity / viral capsid / double-stranded RNA binding / nucleoside-triphosphate phosphatase / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of TBK1 activity / symbiont-mediated suppression of host toll-like receptor signaling pathway / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / clathrin-dependent endocytosis of virus by host cell / mRNA (nucleoside-2'-O-)-methyltransferase activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / RNA helicase activity / host cell perinuclear region of cytoplasm / protein dimerization activity / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host innate immune response / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / induction by virus of host autophagy / symbiont entry into host cell / RNA-directed RNA polymerase / viral RNA genome replication / serine-type endopeptidase activity / RNA-dependent RNA polymerase activity / virus-mediated perturbation of host defense response / fusion of virus membrane with host endosome membrane / lipid binding / viral envelope / host cell nucleus / virion attachment to host cell / GTP binding / structural molecule activity / virion membrane / ATP hydrolysis activity / proteolysis / extracellular region / ATP binding / membrane / metal ion binding
Similarity search - Function
Thrombin, subunit H - #120 / Flavivirus capsid protein C superfamily / Flavivirus non-structural protein NS2B / Genome polyprotein, Flavivirus / : / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B / mRNA cap 0/1 methyltransferase ...Thrombin, subunit H - #120 / Flavivirus capsid protein C superfamily / Flavivirus non-structural protein NS2B / Genome polyprotein, Flavivirus / : / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B / mRNA cap 0/1 methyltransferase / Flavivirus capsid protein C / Flavivirus non-structural protein NS4B / Flavivirus non-structural protein NS4A / Flavivirus NS2B domain profile. / mRNA cap 0 and cap 1 methyltransferase (EC 2.1.1.56 and EC 2.1.1.57) domain profile. / Flavivirus non-structural protein NS2A / Flavivirus non-structural protein NS2A / Flavivirus NS3, petidase S7 / Peptidase S7, Flavivirus NS3 serine protease / Flavivirus NS3 protease (NS3pro) domain profile. / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / RNA-directed RNA polymerase, flavivirus / Flavivirus RNA-directed RNA polymerase, fingers and palm domains / Flavivirus non-structural Protein NS1 / Flavivirus non-structural protein NS1 / Envelope glycoprotein M, flavivirus / Envelope glycoprotein M superfamily, flavivirus / Flavivirus envelope glycoprotein M / Flavivirus polyprotein propeptide / Flavivirus polyprotein propeptide superfamily / Flavivirus polyprotein propeptide / Flavivirus envelope glycoprotein E, stem/anchor domain / Flavivirus envelope glycoprotein E, Stem/Anchor domain / Flavivirus envelope glycoprotein E, Stem/Anchor domain superfamily / Flavivirus glycoprotein E, immunoglobulin-like domain / Flavivirus glycoprotein, immunoglobulin-like domain / Flavivirus glycoprotein central and dimerisation domain / Flavivirus glycoprotein, central and dimerisation domains / Flaviviral glycoprotein E, central domain, subdomain 1 / Flaviviral glycoprotein E, central domain, subdomain 2 / : / Flavivirus NS3 helicase, C-terminal helical domain / Ribosomal RNA methyltransferase, FtsJ domain / FtsJ-like methyltransferase / Flavivirus/Alphavirus glycoprotein, immunoglobulin-like domain superfamily / Flavivirus glycoprotein, central and dimerisation domain superfamily / Flaviviral glycoprotein E, dimerisation domain / DEAD box, Flavivirus / Flavivirus DEAD domain / helicase superfamily c-terminal domain / Trypsin-like serine proteases / Immunoglobulin E-set / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Thrombin, subunit H / Helicase superfamily 1/2, ATP-binding domain / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / Beta Barrel / P-loop containing nucleoside triphosphate hydrolase / Mainly Beta
Similarity search - Domain/homology
4-(hydroxymethyl)benzoic acid / Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesZika virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsQuek, J.P.
Funding support Singapore, 3items
OrganizationGrant numberCountry
Other governmentStart up grant Singapore
Other governmentCBRG15May045 Singapore
Other governmentNRF2016NRF-CRP001-063 Singapore
CitationJournal: Antiviral Res. / Year: 2020
Title: Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease.
Authors: Quek, J.P. / Liu, S. / Zhang, Z. / Li, Y. / Ng, E.Y. / Loh, Y.R. / Hung, A.W. / Luo, D. / Kang, C.
History
DepositionOct 21, 2019Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 15, 2020Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Genome polyprotein
B: Genome polyprotein
C: Genome polyprotein
D: Genome polyprotein
E: Genome polyprotein
F: Genome polyprotein
G: Genome polyprotein
H: Genome polyprotein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)83,4109
Polymers83,2588
Non-polymers1521
Water3,135174
1
A: Genome polyprotein
B: Genome polyprotein


Theoretical massNumber of molelcules
Total (without water)20,7752
Polymers20,7752
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3760 Å2
ΔGint-27 kcal/mol
Surface area9130 Å2
MethodPISA
2
C: Genome polyprotein
D: Genome polyprotein


Theoretical massNumber of molelcules
Total (without water)20,4742
Polymers20,4742
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3820 Å2
ΔGint-28 kcal/mol
Surface area8580 Å2
MethodPISA
3
E: Genome polyprotein
F: Genome polyprotein


Theoretical massNumber of molelcules
Total (without water)20,4882
Polymers20,4882
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3750 Å2
ΔGint-28 kcal/mol
Surface area9140 Å2
MethodPISA
4
G: Genome polyprotein
H: Genome polyprotein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)21,6723
Polymers21,5202
Non-polymers1521
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3810 Å2
ΔGint-23 kcal/mol
Surface area9650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)59.549, 59.525, 214.556
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 51 through 74 or (resid 75...
21(chain C and (resid 51 through 61 or (resid 62...
31(chain E and (resid 51 through 61 or (resid 62...
41(chain G and (resid 51 through 61 or (resid 62...
12(chain B and (resid 19 through 27 or resid 34...
22(chain D and (resid 19 through 27 or resid 34...
32(chain F and (resid 19 through 27 or resid 34...
42(chain H and (resid 19 through 58 or (resid 59...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111METMETLEULEU(chain A and (resid 51 through 74 or (resid 75...AA51 - 742 - 25
121ASPASPASPASP(chain A and (resid 51 through 74 or (resid 75...AA7526
131ASPASPVALVAL(chain A and (resid 51 through 74 or (resid 75...AA50 - 871 - 38
141ASPASPVALVAL(chain A and (resid 51 through 74 or (resid 75...AA50 - 871 - 38
151ASPASPVALVAL(chain A and (resid 51 through 74 or (resid 75...AA50 - 871 - 38
161ASPASPVALVAL(chain A and (resid 51 through 74 or (resid 75...AA50 - 871 - 38
211METMETTRPTRP(chain C and (resid 51 through 61 or (resid 62...CC51 - 611 - 11
221GLUGLUGLUGLU(chain C and (resid 51 through 61 or (resid 62...CC62 - 6612 - 16
231METMETVALVAL(chain C and (resid 51 through 61 or (resid 62...CC51 - 871 - 37
241METMETVALVAL(chain C and (resid 51 through 61 or (resid 62...CC51 - 871 - 37
251METMETVALVAL(chain C and (resid 51 through 61 or (resid 62...CC51 - 871 - 37
261METMETVALVAL(chain C and (resid 51 through 61 or (resid 62...CC51 - 871 - 37
311METMETTRPTRP(chain E and (resid 51 through 61 or (resid 62...EE51 - 612 - 12
321GLUGLUGLUGLU(chain E and (resid 51 through 61 or (resid 62...EE62 - 6613 - 17
331ASPASPVALVAL(chain E and (resid 51 through 61 or (resid 62...EE50 - 871 - 38
341ASPASPVALVAL(chain E and (resid 51 through 61 or (resid 62...EE50 - 871 - 38
351ASPASPVALVAL(chain E and (resid 51 through 61 or (resid 62...EE50 - 871 - 38
361ASPASPVALVAL(chain E and (resid 51 through 61 or (resid 62...EE50 - 871 - 38
411METMETTRPTRP(chain G and (resid 51 through 61 or (resid 62...GG51 - 612 - 12
421GLUGLUGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG62 - 6613 - 17
431ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
441ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
451ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
461ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
471ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
481ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
491ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
4101ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
4111ASPASPGLUGLU(chain G and (resid 51 through 61 or (resid 62...GG50 - 891 - 40
112THRTHRTHRTHR(chain B and (resid 19 through 27 or resid 34...BB19 - 274 - 12
122THRTHRLEULEU(chain B and (resid 19 through 27 or resid 34...BB34 - 5819 - 43
132ARGARGARGARG(chain B and (resid 19 through 27 or resid 34...BB5944
142GLYGLYARGARG(chain B and (resid 19 through 27 or resid 34...BB16 - 1701 - 155
152GLYGLYARGARG(chain B and (resid 19 through 27 or resid 34...BB16 - 1701 - 155
162GLYGLYARGARG(chain B and (resid 19 through 27 or resid 34...BB16 - 1701 - 155
172GLYGLYARGARG(chain B and (resid 19 through 27 or resid 34...BB16 - 1701 - 155
212THRTHRTHRTHR(chain D and (resid 19 through 27 or resid 34...DD19 - 272 - 10
222THRTHRGLYGLY(chain D and (resid 19 through 27 or resid 34...DD34 - 10317 - 86
232GLUGLUALAALA(chain D and (resid 19 through 27 or resid 34...DD104 - 10687 - 89
242THRTHRARGARG(chain D and (resid 19 through 27 or resid 34...DD18 - 1701 - 153
252THRTHRARGARG(chain D and (resid 19 through 27 or resid 34...DD18 - 1701 - 153
262THRTHRARGARG(chain D and (resid 19 through 27 or resid 34...DD18 - 1701 - 153
272THRTHRARGARG(chain D and (resid 19 through 27 or resid 34...DD18 - 1701 - 153
282THRTHRARGARG(chain D and (resid 19 through 27 or resid 34...DD18 - 1701 - 153
312THRTHRTHRTHR(chain F and (resid 19 through 27 or resid 34...FF19 - 271 - 9
322THRTHRGLUGLU(chain F and (resid 19 through 27 or resid 34...FF34 - 10416 - 86
332ARGARGALAALA(chain F and (resid 19 through 27 or resid 34...FF105 - 10687 - 88
342THRTHRARGARG(chain F and (resid 19 through 27 or resid 34...FF19 - 1701 - 152
352THRTHRARGARG(chain F and (resid 19 through 27 or resid 34...FF19 - 1701 - 152
362THRTHRARGARG(chain F and (resid 19 through 27 or resid 34...FF19 - 1701 - 152
372THRTHRARGARG(chain F and (resid 19 through 27 or resid 34...FF19 - 1701 - 152
382THRTHRARGARG(chain F and (resid 19 through 27 or resid 34...FF19 - 1701 - 152
412THRTHRLEULEU(chain H and (resid 19 through 58 or (resid 59...HH19 - 588 - 47
422ARGARGARGARG(chain H and (resid 19 through 58 or (resid 59...HH5948
432GLUGLUARGARG(chain H and (resid 19 through 58 or (resid 59...HH12 - 1701 - 159
442GLUGLUARGARG(chain H and (resid 19 through 58 or (resid 59...HH12 - 1701 - 159
452GLUGLUARGARG(chain H and (resid 19 through 58 or (resid 59...HH12 - 1701 - 159
462GLUGLUARGARG(chain H and (resid 19 through 58 or (resid 59...HH12 - 1701 - 159

NCS ensembles :
ID
1
2

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Components

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Protein/peptide , 3 types, 4 molecules AECG

#1: Protein/peptide Genome polyprotein


Mass: 4218.545 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli)
References: UniProt: Q32ZE1, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase, mRNA (guanine-N7)-methyltransferase, methyltransferase cap1, RNA-directed RNA polymerase
#3: Protein/peptide Genome polyprotein / NS2B Cofactor


Mass: 4103.458 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli)
References: UniProt: Q32ZE1, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase, mRNA (guanine-N7)-methyltransferase, methyltransferase cap1, RNA-directed RNA polymerase
#6: Protein/peptide Genome polyprotein / NS2B Cofactor


Mass: 4476.773 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli)
References: UniProt: Q32ZE1, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase, mRNA (guanine-N7)-methyltransferase, methyltransferase cap1, RNA-directed RNA polymerase

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Protein , 4 types, 4 molecules BDFH

#2: Protein Genome polyprotein / NS3 Protease


Mass: 16556.846 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: H8XX12, UniProt: Q32ZE1*PLUS
#4: Protein Genome polyprotein / NS3 Protease


Mass: 16370.678 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: H8XX12, UniProt: Q32ZE1*PLUS
#5: Protein Genome polyprotein


Mass: 16269.574 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: H8XX12, UniProt: Q32ZE1*PLUS
#7: Protein Genome polyprotein / NS3 Protease


Mass: 17043.447 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: H8XX12, UniProt: Q32ZE1*PLUS

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Non-polymers , 2 types, 175 molecules

#8: Chemical ChemComp-E5X / 4-(hydroxymethyl)benzoic acid


Mass: 152.147 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H8O3 / Feature type: SUBJECT OF INVESTIGATION
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 174 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.29 Å3/Da / Density % sol: 46.2 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop
Details: 0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 30% PEG2000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Feb 28, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
Reflection twinOperator: k,h,-l / Fraction: 0.44
ReflectionResolution: 1.9→45.76 Å / Num. obs: 61183 / % possible obs: 99.35 % / Redundancy: 1.1 % / CC1/2: 0.812 / Net I/σ(I): 14.09
Reflection shellResolution: 1.9→1.968 Å / Mean I/σ(I) obs: 1.69 / Num. unique obs: 6015 / CC1/2: 0.27

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
Aimlessdata scaling
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5gpi

5gpi


Resolution: 1.9→45.76 Å / Cross valid method: NONE / σ(F): 16.74 / Phase error: 21.8
RfactorNum. reflection% reflection
Rfree0.2261 3015 4.93 %
Rwork0.1798 --
obs0.1912 61146 99.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 90.31 Å2 / Biso mean: 32.1917 Å2 / Biso min: 13.62 Å2
Refinement stepCycle: final / Resolution: 1.9→45.76 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5611 0 11 174 5796
Biso mean--32.38 31.4 -
Num. residues----761
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A440X-RAY DIFFRACTION6.603TORSIONAL
12C440X-RAY DIFFRACTION6.603TORSIONAL
13E440X-RAY DIFFRACTION6.603TORSIONAL
14G440X-RAY DIFFRACTION6.603TORSIONAL
21B1696X-RAY DIFFRACTION6.603TORSIONAL
22D1696X-RAY DIFFRACTION6.603TORSIONAL
23F1696X-RAY DIFFRACTION6.603TORSIONAL
24H1696X-RAY DIFFRACTION6.603TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.9004-1.93320.31751560.28452882303895
1.9332-1.96830.29281370.26452843298095
1.9683-2.00610.251530.25812886303995
2.0061-2.0470.27431550.26022827298295
2.047-2.09150.27271430.26072821296495
2.0915-2.14010.28981570.2452908306595
2.1401-2.19350.28931730.23582848302194
2.1935-2.25280.26961400.23142867300795
2.2528-2.3190.24871480.2222873302195
2.319-2.39370.25461370.22162898303595
2.3937-2.47910.23481540.2272942309695
2.4791-2.57820.22871640.21052809297394
2.5782-2.69520.2621320.20982946307896
2.6952-2.8370.25931490.19522903305295
2.837-3.01420.22151450.18962868301395
3.0142-3.2460.19941420.18562948309095
3.246-3.5710.23551560.17782909306595
3.571-4.0840.23221700.16432944311495
4.084-5.13120.19641520.13182982313495
5.1312-20.10330.21441490.14793136328595
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)
15.909-1.5878-0.877.22371.64494.9890.05950.6141-0.53070.007-0.0207-0.93930.28810.5726-0.31230.4660.0743-0.10480.0003-0.06360.388939.204263.310842.0349
21.97631.4599-0.66712.281-1.51821.07370.3082-0.53660.08140.576-0.28990.52240.0718-0.23-0.18330.20780.0058-0.01520.2167-0.01230.234928.043377.690955.9137
34.77340.9798-1.71835.4713-1.4572.2984-0.44160.11840.5091-0.06740.1137-0.0791-0.27480.2070.18880.32120.0185-0.03020.1574-0.01250.234935.296797.380748.5026
43.72440.53430.78750.9468-1.05945.7857-0.45520.33860.3295-0.33150.24090.2694-0.02460.70010.12330.26-0.09-0.01620.25360.06510.177339.829692.224233.9048
57.6008-1.585-1.19872.6751-0.8244.2332-0.05010.4034-0.69040.0385-0.0198-0.26740.4483-0.15210.0690.38040.0117-0.02660.1455-0.02920.24736.587864.872444.3491
63.24330.9284-0.3851.9850.22640.79570.06090.0862-0.34020.08240.0168-0.20780.32910.0069-0.06460.25760.03-0.04010.143-0.02850.177734.845169.752439.2418
72.73444.3597-0.48952.0233-2.32733.2947-0.0280.1877-0.1521-0.11170.1315-0.50970.1544-0.1739-0.09370.32410.0323-0.01660.2149-0.03860.114832.34772.985731.9623
81.51390.6372-0.34442.57190.8014-0.01160.0067-0.08750.14170.0823-0.03880.2484-0.0058-0.07740.02180.22390.0128-0.02660.16880.00330.129929.541482.816247.9397
92.24830.91090.1722.24520.22970.63190.04430.02470.081-0.0241-0.0420.1773-0.1156-0.0083-0.03510.26350.0265-0.03190.1324-0.00030.09932.548884.542345.3323
109.60782.50044.99114.85252.76116.5510.18090.2034-0.1173-0.009-0.1267-0.06760.00460.11440.02930.21440.0567-0.0030.09620.04260.17435.353787.082642.628
115.95440.91560.42332.0942.80563.8333-0.65250.4276-0.56440.7540.2563-0.0409-0.02211.87180.25770.39490.11780.07220.606-0.03540.295742.010672.26927.5221
124.0026-0.87873.14468.22520.50642.6398-0.7711.96830.4897-0.8818-0.6838-0.0530.4275-0.10661.17210.5372-0.14770.04770.6591-0.00660.255930.37478.2497-6.4477
131.17580.39310.38574.2999-1.27840.77530.13230.3681-0.17040.31790.06760.59780.30210.1608-0.2390.429-0.0265-0.06960.3555-0.02760.342716.24967.344511.6853
142.5885-1.5801-1.10151.81432.07442.32420.07870.337-0.0098-0.3922-0.0073-0.2016-0.28210.1267-0.06070.46730.03840.04270.37290.00720.16838.282571.684712.8154
157.3841-0.15351.30483.67421.39650.87990.48140.5125-0.59710.0337-0.0877-0.32320.24520.3461-0.39140.45980.1143-0.01680.3453-0.0130.15540.844973.135521.9411
162.6660.95940.77460.64120.53970.82360.07820.52840.0103-0.5089-0.05640.2704-0.40720.19750.07470.68840.1197-0.04620.3255-0.02610.169227.603278.648714.1737
173.175-0.6399-0.23092.4017-0.4833-0.0197-0.00180.4564-0.2335-0.2443-0.06470.2355-0.1526-0.00450.06030.4387-0.0435-0.03260.3395-0.07190.208624.616570.04535.3791
184.0512-0.4157-0.47180.757-1.42083.4023-0.15910.475-0.3312-0.8253-0.19450.178-0.46260.24190.22040.67540.0558-0.10.3824-0.06970.12526.486575.44596.8992
192.0829-0.8605-0.8630.6134-0.2482.0023-0.35040.028-0.2165-0.9689-0.03920.4812-0.4245-0.26730.5240.28130.0471-0.08880.3509-0.04890.230721.522269.088810.1401
205.08790.6353-1.79133.3041-3.29393.623-0.2376-0.52550.1668-0.0114-0.2037-0.53940.43641.12570.31560.44450.0624-0.04290.4306-0.07650.126141.961348.737-8.6662
213.15773.8543-3.87286.8581-3.58868.95980.2268-2.2448-0.3808-0.1490.05360.09660.4731.06960.31320.33730.0142-0.06880.5037-0.0170.322329.814839.95825.5517
220.5473-0.20.85240.5528-0.70461.6152-0.2442-0.2149-0.05920.2404-0.19870.0736-0.61110.3254-0.16380.6320.13630.16920.83870.07070.115122.326248.1636.5096
233.21061.6028-2.98144.0531-2.64793.14150.38720.5260.2918-0.1860.090.8109-0.1546-0.2754-0.39630.31520.1280.0170.45350.0230.257313.851752.8939-14.2435
243.09830.65770.54570.9957-0.82895.14080.1671-0.06290.33-0.0817-0.12730.1716-0.87170.34130.0320.4656-0.0682-0.04060.30250.00470.189141.309154.901-10.0834
251.64380.21280.38643.1107-1.1293.39670.1519-0.32050.11270.4494-0.0928-0.09120.0581-0.0584-0.0330.2356-0.0153-0.02360.2751-0.0430.130834.790247.5648-14.4082
266.2481-0.03842.20575.03242.05483.45810.25760.68950.646-0.19730.1682-0.76420.10130.5272-0.41110.28730.00550.05070.1783-0.01870.266939.817547.7539-21.6651
273.1156-0.7004-1.18521.341-0.17970.57180.1014-0.082-0.343-0.0973-0.15570.1283-0.04190.09780.02540.2721-0.0322-0.0130.2415-0.00720.122326.530341.6161-14.3473
282.6370.8619-0.47542.5605-0.60230.10690.4149-0.83130.22150.5645-0.3091-0.01370.0312-0.1111-0.10140.3106-0.01190.01430.3377-0.04560.129425.788948.102-1.7588
291.07590.0574-0.00193.57971.08981.284-0.0482-0.2067-0.07370.36690.12220.0213-0.2282-0.0382-0.06430.32780.01270.00130.3369-0.010.134523.676847.22-7.7594
305.8749-2.7673-1.79156.41720.44122.2482-0.35390.09610.32920.50180.39120.02530.5025-0.30440.07340.2719-0.0356-0.00450.3946-0.00890.101820.16250.2397-10.1781
315.52791.11370.75870.9226-0.81671.47090.17740.487-0.98940.1013-0.0803-0.8990.79240.3445-0.29250.56060.1007-0.15130.2318-0.06510.2647.848629.025140.198
322.887-1.91090.83682.3068-0.66890.2621-0.0705-0.9606-0.2567-0.0340.1574-0.14170.4612-0.05810.08310.3844-0.1366-0.05390.16710.07910.1919-2.338533.648950.1777
332.98052.1351-1.27254.529-0.73143.05880.2365-0.32710.10481.0024-0.0639-0.0097-0.18670.002-0.22480.29590.1045-0.05730.19300.22980.960751.929156.2818
346.0875-0.435-0.68588.59140.98825.06430.03720.20860.49670.06520.2786-0.9274-0.43930.5416-0.10390.2505-0.0637-0.01550.22610.01310.22811.106159.298136.2466
352.10092.0290.9753.52972.05081.7388-0.140.34540.0751-0.07640.5221-0.0527-0.11740.82580.05260.2061-0.03350.07910.27020.01650.4066-12.342925.993342.6155
362.62930.75540.91561.80360.30161.25890.06070.003-0.3541-0.00310.069-0.27260.2542-0.0253-0.07410.2847-0.0009-0.00030.1134-0.03330.12723.561536.762640.7118
376.0563-0.25542.14830.11960.59725.46261.10870.205-0.87550.7119-0.0717-0.09721.93060.6306-0.41380.86260.1621-0.15130.4201-0.08260.27964.334529.428233.4244
381.33920.2910.52291.39991.08141.478-0.14360.25020.1345-0.06170.15770.08830.05560.05960.03070.2621-0.006-0.01340.16640.02350.1185-2.731745.996437.4258
394.6964-2.602-0.40123.89311.25940.5011-0.1985-0.2337-0.09010.47130.1893-0.27180.2476-0.0267-0.12620.3373-0.0189-0.03970.12020.02110.10755.146140.186453.3038
402.11970.61620.16421.88220.37132.3878-0.13290.02750.24460.35430.16260.0635-0.35530.04320.10520.19880.0076-0.03260.14510.00320.12972.212554.150550.4911
411.62250.73951.06541.2828-0.00681.6011-0.0304-0.00710.0922-0.1373-0.02440.0768-0.1756-0.01090.02660.27180.0106-0.01820.12530.00030.10962.659349.714946.0489
424.83061.94682.16321.53141.40361.71780.28450.14970.18930.1776-0.24190.08970.1999-0.05520.14620.24190.0105-0.03070.12570.02780.14285.672652.63143.9919
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 50 through 54 )A50 - 54
2X-RAY DIFFRACTION2chain 'A' and (resid 55 through 69 )A55 - 69
3X-RAY DIFFRACTION3chain 'A' and (resid 70 through 74 )A70 - 74
4X-RAY DIFFRACTION4chain 'A' and (resid 75 through 87 )A75 - 87
5X-RAY DIFFRACTION5chain 'B' and (resid 16 through 32 )B16 - 32
6X-RAY DIFFRACTION6chain 'B' and (resid 33 through 62 )B33 - 62
7X-RAY DIFFRACTION7chain 'B' and (resid 63 through 79 )B63 - 79
8X-RAY DIFFRACTION8chain 'B' and (resid 80 through 118 )B80 - 118
9X-RAY DIFFRACTION9chain 'B' and (resid 119 through 155 )B119 - 155
10X-RAY DIFFRACTION10chain 'B' and (resid 156 through 170 )B156 - 170
11X-RAY DIFFRACTION11chain 'C' and (resid 51 through 60 )C51 - 60
12X-RAY DIFFRACTION12chain 'C' and (resid 61 through 65 )C61 - 65
13X-RAY DIFFRACTION13chain 'C' and (resid 66 through 87 )C66 - 87
14X-RAY DIFFRACTION14chain 'D' and (resid 18 through 53 )D18 - 53
15X-RAY DIFFRACTION15chain 'D' and (resid 54 through 71 )D54 - 71
16X-RAY DIFFRACTION16chain 'D' and (resid 72 through 94 )D72 - 94
17X-RAY DIFFRACTION17chain 'D' and (resid 95 through 136 )D95 - 136
18X-RAY DIFFRACTION18chain 'D' and (resid 137 through 155 )D137 - 155
19X-RAY DIFFRACTION19chain 'D' and (resid 156 through 170 )D156 - 170
20X-RAY DIFFRACTION20chain 'E' and (resid 50 through 59 )E50 - 59
21X-RAY DIFFRACTION21chain 'E' and (resid 60 through 64 )E60 - 64
22X-RAY DIFFRACTION22chain 'E' and (resid 65 through 69 )E65 - 69
23X-RAY DIFFRACTION23chain 'E' and (resid 70 through 87 )E70 - 87
24X-RAY DIFFRACTION24chain 'F' and (resid 19 through 34 )F19 - 34
25X-RAY DIFFRACTION25chain 'F' and (resid 35 through 53 )F35 - 53
26X-RAY DIFFRACTION26chain 'F' and (resid 54 through 71 )F54 - 71
27X-RAY DIFFRACTION27chain 'F' and (resid 72 through 94 )F72 - 94
28X-RAY DIFFRACTION28chain 'F' and (resid 95 through 118 )F95 - 118
29X-RAY DIFFRACTION29chain 'F' and (resid 119 through 155 )F119 - 155
30X-RAY DIFFRACTION30chain 'F' and (resid 156 through 170 )F156 - 170
31X-RAY DIFFRACTION31chain 'G' and (resid 50 through 54 )G50 - 54
32X-RAY DIFFRACTION32chain 'G' and (resid 55 through 59 )G55 - 59
33X-RAY DIFFRACTION33chain 'G' and (resid 60 through 74 )G60 - 74
34X-RAY DIFFRACTION34chain 'G' and (resid 75 through 89 )G75 - 89
35X-RAY DIFFRACTION35chain 'H' and (resid 12 through 20 )H12 - 20
36X-RAY DIFFRACTION36chain 'H' and (resid 21 through 53 )H21 - 53
37X-RAY DIFFRACTION37chain 'H' and (resid 54 through 66 )H54 - 66
38X-RAY DIFFRACTION38chain 'H' and (resid 67 through 94 )H67 - 94
39X-RAY DIFFRACTION39chain 'H' and (resid 95 through 106 )H95 - 106
40X-RAY DIFFRACTION40chain 'H' and (resid 107 through 118 )H107 - 118
41X-RAY DIFFRACTION41chain 'H' and (resid 119 through 155 )H119 - 155
42X-RAY DIFFRACTION42chain 'H' and (resid 156 through 170 )H156 - 170

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