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- PDB-5gpi: Crystal Structures of Unlinked NS2B-NS3 Protease from Zika Virus ... -

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Basic information

Entry
Database: PDB / ID: 5gpi
TitleCrystal Structures of Unlinked NS2B-NS3 Protease from Zika Virus and Its Complex with a Reverse Peptide Inhibitor
Components
  • NS2B cofactor
  • NS3 protease
KeywordsVIRAL PROTEIN / ZIKA VIRUS PROTEASE / SERINE PROTEASE / NON-STRUCTURAL PROTEIN 3
Function / homology
Function and homology information


symbiont-mediated suppression of host interferon-mediated 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 / 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 ...symbiont-mediated suppression of host interferon-mediated 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 / 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 / protein-macromolecule adaptor activity / mRNA (guanine-N7)-methyltransferase / methyltransferase cap1 / clathrin-dependent endocytosis of virus by host cell / methyltransferase cap1 activity / mRNA 5'-cap (guanine-N7-)-methyltransferase activity / host cell cytoplasm / RNA helicase activity / protein dimerization activity / host cell perinuclear region of cytoplasm / host cell endoplasmic reticulum membrane / RNA helicase / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / serine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / fusion of virus membrane with host endosome membrane / lipid binding / viral envelope / GTP binding / virion attachment to host cell / host cell nucleus / virion membrane / structural molecule activity / ATP hydrolysis activity / proteolysis / extracellular region / ATP binding / metal ion binding / membrane
Similarity search - Function
Thrombin, subunit H - #120 / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C superfamily / Genome polyprotein, Flavivirus / : / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus non-structural protein NS4B / mRNA cap 0/1 methyltransferase / Flavivirus non-structural protein NS4B ...Thrombin, subunit H - #120 / Flavivirus non-structural protein NS2B / Flavivirus capsid protein C superfamily / Genome polyprotein, Flavivirus / : / Flavivirus non-structural protein NS4A / Flavivirus non-structural protein NS2B / Flavivirus non-structural protein NS4B / mRNA cap 0/1 methyltransferase / 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 capsid protein C / Flavivirus capsid protein C / 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 NS3 helicase, C-terminal helical 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 / 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 / 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 / Helicase superfamily 1/2, ATP-binding domain / Trypsin-like serine proteases / Thrombin, subunit H / 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
Biological speciesZika virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.578 Å
AuthorsPhoo, W.W. / Zhang, Z.Z.
Funding support Singapore, 3items
OrganizationGrant numberCountry
NTUSTART UP GRANT Singapore
NMRCCBRG14May05 Singapore
ASTAR1431AFG102/1331A028 Singapore
CitationJournal: Science / Year: 2016
Title: Crystal structure of unlinked NS2B-NS3 protease from Zika virus
Authors: Zhang, Z. / Li, Y. / Loh, Y.R. / Phoo, W.W. / Hung, A.W. / Kang, C. / Luo, D.
History
DepositionAug 2, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Dec 14, 2016Provider: repository / Type: Initial release
Revision 1.1Jan 25, 2017Group: Database references
Revision 1.2Feb 26, 2020Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3Nov 8, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
H: NS3 protease
C: NS2B cofactor
A: NS2B cofactor
E: NS2B cofactor
G: NS2B cofactor
D: NS3 protease
B: NS3 protease
F: NS3 protease


Theoretical massNumber of molelcules
Total (without water)99,6128
Polymers99,6128
Non-polymers00
Water11,422634
1
H: NS3 protease
G: NS2B cofactor


Theoretical massNumber of molelcules
Total (without water)24,9032
Polymers24,9032
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3840 Å2
ΔGint-24 kcal/mol
Surface area9840 Å2
MethodPISA
2
C: NS2B cofactor
D: NS3 protease


Theoretical massNumber of molelcules
Total (without water)24,9032
Polymers24,9032
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3730 Å2
ΔGint-26 kcal/mol
Surface area8760 Å2
MethodPISA
3
A: NS2B cofactor
B: NS3 protease


Theoretical massNumber of molelcules
Total (without water)24,9032
Polymers24,9032
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3860 Å2
ΔGint-25 kcal/mol
Surface area9040 Å2
MethodPISA
4
E: NS2B cofactor
F: NS3 protease


Theoretical massNumber of molelcules
Total (without water)24,9032
Polymers24,9032
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3760 Å2
ΔGint-26 kcal/mol
Surface area9250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.270, 60.380, 215.460
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
NS3 protease


Mass: 19037.592 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: Q32ZE1*PLUS
#2: Protein
NS2B cofactor


Mass: 5865.384 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: Q32ZE1*PLUS
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 634 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsAUTHORS STATE THAT THE GENEBANK ACCESSION NUMBER IS AEN75265.1 FOR THIS SEQUENCE.

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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: 1.97 Å3/Da / Density % sol: 37.61 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop
Details: 0.2M Ammonium sulfate, 0.1M sodium acetate trihydrate 4.6, 30% PEG 2000
PH range: 4.0-5.6

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 1.0004 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jul 20, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0004 Å / Relative weight: 1
ReflectionResolution: 1.578→60.38 Å / Num. obs: 108603 / % possible obs: 99.6 % / Redundancy: 6.8 % / CC1/2: 0.987 / Rmerge(I) obs: 0.134 / Net I/σ(I): 7.4
Reflection shellResolution: 1.58→1.6 Å / Redundancy: 5.9 % / Rmerge(I) obs: 0.647 / Mean I/σ(I) obs: 1.8 / CC1/2: 0.696 / % possible all: 95.4

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
iMOSFLMdata reduction
Aimlessdata scaling
MOLREPmodel building
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5GJ4

5gj4


Resolution: 1.578→46.168 Å / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.55 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.1957 5624 5.18 %
Rwork0.1664 --
obs0.1696 108602 99.52 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.578→46.168 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5617 0 0 634 6251
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0035775
X-RAY DIFFRACTIONf_angle_d0.6237855
X-RAY DIFFRACTIONf_dihedral_angle_d13.7863361
X-RAY DIFFRACTIONf_chiral_restr0.052885
X-RAY DIFFRACTIONf_plane_restr0.0031011
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5781-1.60530.28382460.2834920X-RAY DIFFRACTION92
1.6053-1.63450.29382660.28125144X-RAY DIFFRACTION95
1.6345-1.66590.27472630.26635104X-RAY DIFFRACTION95
1.6659-1.69990.25682940.24795066X-RAY DIFFRACTION95
1.6999-1.73690.26622580.2425149X-RAY DIFFRACTION95
1.7369-1.77730.24783010.22435171X-RAY DIFFRACTION94
1.7773-1.82170.25392410.22345106X-RAY DIFFRACTION95
1.8217-1.8710.22372520.21935136X-RAY DIFFRACTION95
1.871-1.9260.23083030.20075109X-RAY DIFFRACTION94
1.926-1.98820.22882500.1985160X-RAY DIFFRACTION95
1.9882-2.05920.21753020.19345080X-RAY DIFFRACTION94
2.0592-2.14160.19443220.1975158X-RAY DIFFRACTION94
2.1416-2.23910.20372860.18925157X-RAY DIFFRACTION95
2.2391-2.35710.21722990.18665113X-RAY DIFFRACTION94
2.3571-2.50470.20462930.18495204X-RAY DIFFRACTION95
2.5047-2.6980.23292960.18525157X-RAY DIFFRACTION95
2.698-2.96930.17912900.16255191X-RAY DIFFRACTION95
2.9693-3.39840.18682780.14355273X-RAY DIFFRACTION95
3.3984-4.27960.16062650.11185306X-RAY DIFFRACTION95
4.2796-29.84980.15463110.11835270X-RAY DIFFRACTION90
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)
10.1451-0.01950.14480.1480.03710.1636-0.1674-0.0118-0.0342-0.04970.00480.1617-0.0144-0.1058-0.144-0.04560.11530.06680.0991-0.03050.506212.2697-34.7726-42.727
20.06230.0213-0.03370.1249-0.07880.2383-0.0405-0.0698-0.08530.09240.08120.06140.1533-0.0160.02480.1040.0097-0.00910.07590.01450.1246-3.6221-23.6075-40.8808
30.00610.00280.0150.19180.11450.09420.3561-0.0934-0.13820.05110.16450.09840.1545-0.07190.00480.25160.0002-0.01090.22770.05050.3164-6.026-30.2655-34.7413
40.1837-0.0577-0.06410.00220.02980.08650.1272-0.17720.0087-0.0047-0.06040.03370.0905-0.06290.04050.12260.0046-0.02040.10480.02050.0808-1.6061-20.352-31.5626
50.0786-0.0546-0.01460.08830.0120.14460.0307-0.04070.11560.0164-0.1206-0.1040.00130.3684-0.00260.0994-0.0129-0.01670.12660.0140.17126.7968-11.7842-43.028
60.1262-0.09310.03610.1018-0.1230.2446-0.0610.1158-0.1649-0.2669-0.21-0.0282-0.06740.0627-0.09490.11280.0142-0.0192-0.1764-0.04070.1653-4.8535-20.0117-53.5936
70.0887-0.05940.07520.0384-0.0470.0668-0.0356-0.00130.0302-0.08770.0306-0.039-0.08880.0173-0.0020.1427-0.0162-0.0190.0813-0.00340.1726-2.0727-6.1226-50.6853
80.105-0.10810.15870.1652-0.12940.2071-0.0253-0.0584-0.0284-0.01760.0443-0.0297-0.0580.00650.00960.07940.0006-0.01660.0726-0.00660.1343-1.6771-10.2251-46.7019
90.0136-0.0222-0.00210.02110.02550.07490.0830.0672-0.0955-0.0174-0.08620.0727-0.0513-0.0294-0.00540.08120.0191-0.00750.07920.00220.1098-4.9804-11.0102-44.2382
100.05630.0527-0.08510.0514-0.06440.07720.0886-0.1194-0.0363-0.0413-0.0070.0152-0.0062-0.00290.00690.0790.0166-0.02220.0861-0.01040.1081-5.8226-7.7312-44.0842
110.0085-0.01030.00430.0150.00210.0070.0844-0.0719-0.182-0.00240.04870.06990.093-0.1139-0.00010.1701-0.15030.04110.3528-0.02220.2399-45.35689.5699-11.3362
120.00910.01380.00770.01740.00850.00450.0097-0.02490.0490.1490.26180.0041-0.20660.01440.00010.2054-0.01690.04480.2649-0.05430.1829-39.030618.4724-1.8125
130.2365-0.009-0.03820.1636-0.12190.1008-0.1428-0.0749-0.02060.19830.04510.12930.10980.0013-0.07170.3215-0.0250.09870.438-0.15940.2291-30.574119.15616.5508
140.0864-0.0367-0.05450.02410.01750.0712-0.0684-0.1084-0.09790.04640.07-0.0694-0.0046-0.11050.00110.37740.0732-0.04730.54850.05460.2805-21.52359.94074.4367
150.381-0.0468-0.23120.00420.02650.14010.01920.0190.06520.01560.0778-0.2436-0.12520.0984-0.01560.15190.0554-0.06050.38270.08590.2481-11.714410.1207-6.6126
160.0092-0.0006-0.0020.01560.00130.0020.0192-0.102-0.1473-0.1433-0.2404-0.2043-0.0399-0.0461-0.00010.23660.0819-0.02110.18980.02220.1826-17.52236.1448-19.6791
170.2593-0.0308-0.01530.0578-0.10810.23710.0848-0.1214-0.20690.01460.1075-0.14950.1321-0.09510.1220.0449-0.24220.073-0.2390.14360.2371-39.79913.5386-41.491
180.09780.07070.06310.05930.05880.03640.10790.1941-0.0532-0.1939-0.09270.02090.12050.0830.01670.13770.04010.01020.0765-0.02690.1699-28.956817.2368-56.1635
190.06-0.00330.00740.0056-0.00560.0009-0.2066-0.11110.01280.02760.1211-0.0396-0.0742-0.1396-0.00320.17040.0718-0.00780.16940.00310.1636-38.78433.9676-38.5469
200.0027-0.00350.0056-0.0012-0.00480.0330.0562-0.02620.0685-0.0517-0.00520.0118-0.021-0.00280.0733-0.25930.57870.01330.2652-0.09040.1648-44.3867-5.883212.8059
21-0.0034-0.00270.00240.0037-0.00460.0055-0.0564-0.0164-0.2143-0.10260.0768-0.07350.0786-0.103-00.2475-0.0328-0.03420.4754-0.03170.1558-40.1862-16.84323.4152
220.00670.00050.00310.0081-0.00110-0.13210.04130.0383-0.1916-0.12050.1054-0.11190.021-0.00030.3189-0.0008-0.0390.6137-0.19120.2901-30.2497-20.3084-5.0735
230.07750.04450.03250.0410.02850.0202-0.03280.01330.0877-0.02150.0548-0.0432-0.0246-0.0751-00.3996-0.04150.01251.2172-0.03680.3187-22.9331-11.7679-6.5322
240.05430.0078-0.03860.0090.00640.03840.02560.07730.0145-0.0252-0.0367-0.02490.0147-0.0372-0.03620.2143-0.16860.21720.6876-0.10440.175-11.8501-10.16623.6539
250.0037-0.0095-0.01620.01890.02760.01530.08190.04070.04430.12070.0134-0.308-0.18780.235-00.2035-0.10180.04670.28760.0070.2032-15.7589-4.792618.4455
260.00980.01840.00940.18950.00940.00170.2019-0.0252-0.2350.0816-0.0477-0.0480.2948-0.01770.22030.2147-0.0342-0.0550.0190.0170.269-3.3335-29.1151-44.9449
270.44170.07020.120.1622-0.08170.1621-0.0655-0.07450.05420.02860.11520.0317-0.07840.05840.00730.15110.0414-0.01520.0875-0.01190.1601-6.0747-4.7666-46.5826
280.19720.0260.02650.25750.03040.03070.05460.08980.01640.1081-0.1219-0.03490.1121-0.4794-0.01060.1349-0.03310.03440.2437-0.01590.0875-38.965312.4389-12.8524
290.1307-0.0738-0.02950.8396-0.04580.01440.10750.1262-0.1392-0.0453-0.0142-0.16240.0916-0.280.00840.1388-0.0401-0.02880.231-0.00420.0978-41.291713.5969-22.1236
300.0069-0.0141-0.0040.0174-0.00540.02170.0812-0.09710.02790.0369-0.0744-0.06920.2989-0.0723-00.14540.0170.00280.19660.01440.1112-30.547413.3893-21.0328
310.046-0.0579-0.05980.03950.07270.0725-0.0494-0.01510.1851-0.0394-0.1026-0.0419-0.1634-0.044400.1384-0.0008-0.01730.1882-0.02160.1481-26.678222.529-10.3305
320.8014-0.1310.15180.0613-0.02950.0265-0.1427-0.41590.08150.30640.0810.04060.28110.1123-0.04110.2246-0.03580.070.19280.01440.0984-34.59389.8273-0.8178
330.2664-0.0227-0.03380.0674-0.01870.04640.1321-0.2892-0.14810.2483-0.0952-0.17970.017-0.11710.00080.22090.0204-0.01530.1850.02530.153-20.739913.501-3.4196
340.1212-0.0256-0.05690.05870.02720.0129-0.0296-0.29920.0308-0.05550.00470.01620.09150.15670.00150.1627-0.02950.01040.21680.02560.1016-25.459613.5127-7.2936
350.10350.08880.05040.07990.08830.07720.02630.01350.05960.0271-0.0444-0.1020.0982-0.045-00.17730.0236-0.01060.15010.01860.1119-23.413410.1434-10.1816
360.05540.02810.09360.02320.03880.1406-0.03260.0081-0.02390.02860.12190.07260.30440.06290.00990.1310.0031-0.01320.0656-0.01050.1677-33.69396.0197-45.1868
370.45730.1197-0.12710.07880.08360.3534-0.00860.12330.09440.0265-0.04070.04980.1681-0.1231-0.01450.08470.0143-0.01690.0365-0.02310.1283-40.58527.7507-43.6448
380.00960.0318-0.03350.0620.02220.08340.037-0.1548-0.05720.0394-0.02350.01730.0158-0.010.0080.10360.0109-0.00350.09260.02240.1321-35.01429.0045-37.087
390.0378-0.04550.01680.0067-0.00080.0699-0.0045-0.07990.06280.05740.03930.04580.0653-0.0887-00.12040.0074-0.00190.11890.00790.0986-32.686413.2217-32.0318
400.11080.04370.05170.05850.03330.0313-0.0609-0.12940.1697-0.0385-0.0376-0.20850.08660.19220.00330.0974-0.0131-0.02240.08040.00330.1843-23.919322.5586-42.7955
410.028-0.00890.02080.0191-0.02970.01450.06860.0341-0.0943-0.2913-0.1275-0.0770.0130.04990.00230.14390.0219-0.01760.0620.00060.1391-35.670315.5424-54.006
420.0457-0.05860.05060.0749-0.06720.0515-0.02960.0880.1398-0.07610.0157-0.0097-0.08080.0414-0.00010.1408-0.0078-0.00310.09430.00750.1467-32.423228.8653-50.0207
430.1138-0.0192-0.0020.1276-0.03520.0082-0.1216-0.0699-0.03530.05650.09550.0315-0.1207-0.051-0.01460.11670.0119-0.03960.075-0.01560.1476-36.340326.7226-44.4805
440.01460.00390.0114-0.00290.0040.03860.02460.11280.0243-0.0351-0.0073-0.14390.07330.07750.00350.0781-0.0021-0.01270.0970.01210.1906-24.53520.6277-49.7322
450.01050.00560.0053-0.00030.00720.0278-0.09220.0553-0.0109-0.03350.0335-0.02580.0002-0.1155-00.09780.0106-0.01180.1034-0.00670.1158-35.499824.2805-43.5638
460.08580.114-0.02090.1041-0.00150.0408-0.0335-0.0408-0.0583-0.0004-0.02330.0196-0.12850.0112-0.0040.09860.007-0.02610.08950.00640.1322-35.691327.17-42.9869
470.1622-0.05180.1490.14150.03120.3642-0.00210.01750.01440.01380.00670.0152-0.0851-0.134300.14730.0118-0.00210.19970.00210.113-37.6728-9.810116.1904
480.46160.03470.19880.31170.4340.37930.01670.3713-0.0877-0.08860.07430.0243-0.0510.21690.07670.1119-0.00740.01610.3267-0.01230.0879-24.4073-13.30927.1221
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'H' and (resid 12 through 20 )
2X-RAY DIFFRACTION2chain 'H' and (resid 21 through 53 )
3X-RAY DIFFRACTION3chain 'H' and (resid 54 through 62 )
4X-RAY DIFFRACTION4chain 'H' and (resid 63 through 79 )
5X-RAY DIFFRACTION5chain 'H' and (resid 80 through 94 )
6X-RAY DIFFRACTION6chain 'H' and (resid 95 through 106 )
7X-RAY DIFFRACTION7chain 'H' and (resid 107 through 118 )
8X-RAY DIFFRACTION8chain 'H' and (resid 119 through 145 )
9X-RAY DIFFRACTION9chain 'H' and (resid 146 through 155 )
10X-RAY DIFFRACTION10chain 'H' and (resid 156 through 170 )
11X-RAY DIFFRACTION11chain 'C' and (resid 51 through 55 )
12X-RAY DIFFRACTION12chain 'C' and (resid 56 through 60 )
13X-RAY DIFFRACTION13chain 'C' and (resid 61 through 65 )
14X-RAY DIFFRACTION14chain 'C' and (resid 66 through 70 )
15X-RAY DIFFRACTION15chain 'C' and (resid 71 through 75 )
16X-RAY DIFFRACTION16chain 'C' and (resid 76 through 87 )
17X-RAY DIFFRACTION17chain 'A' and (resid 50 through 54 )
18X-RAY DIFFRACTION18chain 'A' and (resid 55 through 69 )
19X-RAY DIFFRACTION19chain 'A' and (resid 70 through 87 )
20X-RAY DIFFRACTION20chain 'E' and (resid 50 through 54 )
21X-RAY DIFFRACTION21chain 'E' and (resid 55 through 59 )
22X-RAY DIFFRACTION22chain 'E' and (resid 60 through 64 )
23X-RAY DIFFRACTION23chain 'E' and (resid 65 through 69 )
24X-RAY DIFFRACTION24chain 'E' and (resid 70 through 74 )
25X-RAY DIFFRACTION25chain 'E' and (resid 75 through 87 )
26X-RAY DIFFRACTION26chain 'G' and (resid 50 through 59 )
27X-RAY DIFFRACTION27chain 'G' and (resid 60 through 89 )
28X-RAY DIFFRACTION28chain 'D' and (resid 18 through 53 )
29X-RAY DIFFRACTION29chain 'D' and (resid 54 through 71 )
30X-RAY DIFFRACTION30chain 'D' and (resid 72 through 79 )
31X-RAY DIFFRACTION31chain 'D' and (resid 80 through 94 )
32X-RAY DIFFRACTION32chain 'D' and (resid 95 through 106 )
33X-RAY DIFFRACTION33chain 'D' and (resid 107 through 118 )
34X-RAY DIFFRACTION34chain 'D' and (resid 119 through 145 )
35X-RAY DIFFRACTION35chain 'D' and (resid 146 through 170 )
36X-RAY DIFFRACTION36chain 'B' and (resid 17 through 28 )
37X-RAY DIFFRACTION37chain 'B' and (resid 29 through 42 )
38X-RAY DIFFRACTION38chain 'B' and (resid 43 through 62 )
39X-RAY DIFFRACTION39chain 'B' and (resid 63 through 79 )
40X-RAY DIFFRACTION40chain 'B' and (resid 80 through 94 )
41X-RAY DIFFRACTION41chain 'B' and (resid 95 through 106 )
42X-RAY DIFFRACTION42chain 'B' and (resid 107 through 118 )
43X-RAY DIFFRACTION43chain 'B' and (resid 119 through 136 )
44X-RAY DIFFRACTION44chain 'B' and (resid 137 through 145 )
45X-RAY DIFFRACTION45chain 'B' and (resid 146 through 155 )
46X-RAY DIFFRACTION46chain 'B' and (resid 156 through 170 )
47X-RAY DIFFRACTION47chain 'F' and (resid 19 through 79 )
48X-RAY DIFFRACTION48chain 'F' and (resid 80 through 170 )

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