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- PDB-6jpw: Crystal structure of Zika NS2B-NS3 protease with compound 1C -

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Basic information

Entry
Database: PDB / ID: 6jpw
TitleCrystal structure of Zika NS2B-NS3 protease with compound 1C
Components
  • NS3 protease
  • SER-C0F-GLY-LYS-ARG-LYS
  • Serine protease subunit NS2B
KeywordsVIRAL PROTEIN / Viral protease / Protease inhibitor complex
Function / homology
Function and homology information


symbiont-mediated suppression of host JAK-STAT cascade via inhibition of host TYK2 activity / flavivirin / 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 / nucleoside-triphosphate phosphatase / double-stranded RNA binding / 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 JAK-STAT cascade via inhibition of host TYK2 activity / flavivirin / 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 / nucleoside-triphosphate phosphatase / double-stranded RNA binding / 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 endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / protein dimerization activity / RNA helicase / induction by virus of host autophagy / symbiont entry into host cell / RNA-directed RNA polymerase / viral RNA genome replication / RNA-dependent RNA polymerase activity / serine-type endopeptidase activity / fusion of virus membrane with host endosome membrane / viral envelope / lipid binding / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / host cell nucleus / virion attachment to host cell / GTP binding / virion membrane / structural molecule activity / ATP hydrolysis activity / proteolysis / extracellular region / ATP binding / membrane / metal ion binding
Similarity search - Function
Thrombin, subunit H - #120 / : / Flavivirus envelope glycoprotein E, stem/anchor domain / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / Flavivirus capsid protein C superfamily / : / Flavivirus non-structural protein NS2B / Flavivirus NS3 helicase, C-terminal helical domain / Genome polyprotein, Flavivirus ...Thrombin, subunit H - #120 / : / Flavivirus envelope glycoprotein E, stem/anchor domain / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / Flavivirus capsid protein C superfamily / : / Flavivirus non-structural protein NS2B / Flavivirus NS3 helicase, C-terminal helical domain / 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. / Envelope glycoprotein M, flavivirus / Flavivirus envelope glycoprotein M / 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 superfamily, flavivirus / Flavivirus polyprotein propeptide / Flavivirus polyprotein propeptide superfamily / Flavivirus polyprotein propeptide / Flaviviral glycoprotein E, central domain, subdomain 1 / Flaviviral glycoprotein E, central domain, subdomain 2 / Flavivirus envelope glycoprotein E, Stem/Anchor domain / Flavivirus glycoprotein E, immunoglobulin-like domain / Flavivirus envelope glycoprotein E, Stem/Anchor domain superfamily / Flavivirus glycoprotein, immunoglobulin-like domain / Flavivirus glycoprotein central and dimerisation domain / Flavivirus glycoprotein, central and dimerisation domains / 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
Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesZika virus
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.951 Å
AuthorsQuek, J.P.
Funding support Singapore, 3items
OrganizationGrant numberCountry
Other governmentStart up grant Singapore
Other governmentCBRG15May045 Singapore
Other governmentNRF2016NRF-CRP001-063 Singapore
CitationJournal: Org.Lett. / Year: 2019
Title: Biocompatible Macrocyclization between Cysteine and 2-Cyanopyridine Generates Stable Peptide Inhibitors.
Authors: Nitsche, C. / Onagi, H. / Quek, J.P. / Otting, G. / Luo, D. / Huber, T.
History
DepositionMar 28, 2019Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 26, 2019Provider: repository / Type: Initial release
Revision 1.1Jul 10, 2019Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 2.0Nov 15, 2023Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations
Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_validate_rmsd_angle / struct_conn
Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_label_atom_id
Revision 2.1Nov 22, 2023Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Serine protease subunit NS2B
B: NS3 protease
C: Serine protease subunit NS2B
D: NS3 protease
E: Serine protease subunit NS2B
F: NS3 protease
G: Serine protease subunit NS2B
H: NS3 protease
J: SER-C0F-GLY-LYS-ARG-LYS
K: SER-C0F-GLY-LYS-ARG-LYS
L: SER-C0F-GLY-LYS-ARG-LYS


Theoretical massNumber of molelcules
Total (without water)102,17411
Polymers102,17411
Non-polymers00
Water5,459303
1
A: Serine protease subunit NS2B
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-27 kcal/mol
Surface area9080 Å2
MethodPISA
2
C: Serine protease subunit NS2B
D: NS3 protease
J: SER-C0F-GLY-LYS-ARG-LYS


Theoretical massNumber of molelcules
Total (without water)25,7573
Polymers25,7573
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4940 Å2
ΔGint-28 kcal/mol
Surface area10190 Å2
MethodPISA
3
E: Serine protease subunit NS2B
F: NS3 protease
K: SER-C0F-GLY-LYS-ARG-LYS


Theoretical massNumber of molelcules
Total (without water)25,7573
Polymers25,7573
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5160 Å2
ΔGint-27 kcal/mol
Surface area9020 Å2
MethodPISA
4
G: Serine protease subunit NS2B
H: NS3 protease
L: SER-C0F-GLY-LYS-ARG-LYS


Theoretical massNumber of molelcules
Total (without water)25,7573
Polymers25,7573
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5090 Å2
ΔGint-29 kcal/mol
Surface area9190 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.107, 60.473, 215.488
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
Serine protease subunit NS2B / / 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, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase, mRNA (guanine-N7)-methyltransferase, methyltransferase cap1, RNA-directed RNA polymerase
#2: Protein
NS3 protease


Mass: 19037.592 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus (strain Mr 766) / Strain: Mr 766 / Gene: GP1, A2G93_63394gpGP1 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A142IX72, UniProt: Q32ZE1*PLUS
#3: Protein/peptide SER-C0F-GLY-LYS-ARG-LYS


Mass: 854.013 Da / Num. of mol.: 3 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 303 / Source method: isolated from a natural source / Formula: H2O
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: 1.97 Å3/Da / Density % sol: 37.43 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 0.2M Ammonium Sulfate, 0.1M Sodium Acetate Trihydrate pH 4.6, 25% Peg 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95373 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 29, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95373 Å / Relative weight: 1
ReflectionResolution: 1.951→46.261 Å / Num. obs: 57894 / % possible obs: 99.41 % / Redundancy: 2 % / Net I/σ(I): 15.69
Reflection shellResolution: 1.951→2.02 Å / Num. unique obs: 5412

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Processing

Software
NameVersionClassification
PHENIX(1.13_2998: ???)refinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5GPI

5gpi


Resolution: 1.951→46.261 Å / SU ML: 0.22 / Cross valid method: NONE / σ(F): 1.35 / Phase error: 19.74 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2055 1997 3.45 %
Rwork0.1688 --
obs0.1701 57870 99.39 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.951→46.261 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5684 0 177 303 6164
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076020
X-RAY DIFFRACTIONf_angle_d0.9528194
X-RAY DIFFRACTIONf_dihedral_angle_d12.7053444
X-RAY DIFFRACTIONf_chiral_restr0.064922
X-RAY DIFFRACTIONf_plane_restr0.0061055
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.951-1.99970.27181300.23853616X-RAY DIFFRACTION92
1.9997-2.05380.2381400.18783931X-RAY DIFFRACTION100
2.0538-2.11430.2461440.1763967X-RAY DIFFRACTION100
2.1143-2.18250.22171390.1743961X-RAY DIFFRACTION100
2.1825-2.26050.23291450.16533942X-RAY DIFFRACTION100
2.2605-2.3510.24081450.17313987X-RAY DIFFRACTION100
2.351-2.4580.23681400.17183975X-RAY DIFFRACTION100
2.458-2.58760.22711440.17343999X-RAY DIFFRACTION100
2.5876-2.74970.18341430.16744030X-RAY DIFFRACTION100
2.7497-2.96190.19761440.16273966X-RAY DIFFRACTION100
2.9619-3.25990.17641370.16074033X-RAY DIFFRACTION100
3.2599-3.73150.18321450.15574088X-RAY DIFFRACTION100
3.7315-4.70060.18361440.14624098X-RAY DIFFRACTION100
4.7006-46.27420.21911570.19414280X-RAY DIFFRACTION100
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)
16.0575-0.89861.94498.7609-8.2549.59720.09670.380.58440.5364-0.1542-1.2813-0.65071.4280.12910.2457-0.05860.10630.4631-0.15620.51610.368724.7941-11.3535
29.78433.6257-5.5236.9671-2.46835.0898-0.2746-1.0815-0.41560.40880.2664-0.13340.41030.34740.02440.27760.0849-0.05970.33720.03040.244-0.207511.59910.8326
36.6933-0.03511.84491.3404-0.85437.2528-1.7535-1.16651.07531.80031.0648-0.6714-0.83792.03580.63690.54760.0469-0.07980.6195-0.08670.3695-12.277518.57616.0745
49.579-3.29147.8595.3047-1.50167.0397-0.0396-0.41-0.10770.4193-0.22540.3890.2192-1.26180.22310.20790.05960.02380.3824-0.08990.387-23.5120.3873-4.8275
57.658-0.9347-3.72267.50123.59595.13690.34960.90810.3352-0.6398-0.33350.0117-0.4521-0.86820.00530.35030.1371-0.00830.3989-0.00570.2048-18.570225.5274-19.5491
65.61572.20360.38236.9114-0.84135.3688-0.14860.02440.2886-0.00150.3195-0.7691-0.1240.7144-0.120.1491-0.02970.01390.2873-0.06860.25266.671522.0914-9.2048
76.3386-2.5882-0.70644.10660.81244.65150.15840.30490.2498-0.32910.0826-0.3883-0.19270.3727-0.15240.1902-0.00240.04040.2215-0.04220.18262.472619.1205-19.0999
89.1073-0.6103-7.28581.9112-0.40126.4506-0.38740.2385-0.7557-0.0416-0.05380.3020.4944-0.2720.44370.23460.002-0.03690.2259-0.05910.3397-8.82659.009-11.624
99.60156.6265-1.93454.6233-1.16331.76470.2492-0.11950.15580.7860.10160.08560.05230.0418-0.33050.18690.035-0.01080.2579-0.04580.2288-1.959320.39350.4122
109.2579-3.92264.66914.9408-3.29798.13620.1784-0.2122-0.1568-0.0665-0.03120.29430.3527-0.2296-0.06910.09990.02050.02480.1525-0.03650.1906-15.404617.258-3.9743
114.838-0.41510.1814.9289-0.16594.33120.05580.17-0.0413-0.1215-0.08630.1677-0.0172-0.30710.01430.1191-0.00730.02520.2144-0.04570.1668-11.429918.9532-8.8844
126.5147-1.88691.16435.0137-1.38963.40310.17910.1627-0.7930.37040.3278-0.39450.67840.7126-0.61230.27750.162-0.21750.5679-0.22380.638615.015537.278713.791
137.1904-5.04441.40517.3898-1.90270.7940.1430.05770.6672-0.7792-0.0316-0.6602-0.11770.2956-0.15090.2881-0.08570.10040.38920.01070.26695.312149.2861-0.7146
145.37116.2492-5.25647.2387-6.11155.1809-0.13170.2708-0.847-0.1543-0.3913-0.1798-0.05420.13960.51660.22140.0293-0.01260.4723-0.06010.3144-12.649740.5076-1.2929
153.5387-0.46364.97457.4116-0.00957.15880.2763-1.1429-0.20950.8221-0.0610.32780.3944-1.1921-0.11970.3255-0.08750.06030.4315-0.03890.2348-14.086534.862818.1749
169.90267.7845.74296.11214.54863.9274-0.40110.7946-2.15570.59220.0088-0.99671.55860.28080.44520.5849-0.05430.05130.4875-0.08330.792318.067857.638810.4835
175.3798-2.2272-0.72087.7128-3.17396.1925-0.03690.0572-0.74270.2836-0.0847-1.09550.70461.00680.16340.28670.1126-0.11080.4696-0.11130.509913.749634.437410.7438
185.4582.83561.62583.38144.67099.17020.00180.01640.0866-0.1403-0.0613-0.1157-0.37620.5461-0.02390.1455-0.0236-0.03870.2746-0.03240.18337.469545.195711.4787
196.7871.66310.79183.3669-0.62832.1349-0.038-0.2463-0.4720.78090.2713-0.80180.52530.8821-0.08670.28510.0432-0.15060.3797-0.10340.29458.128940.463717.8443
204.37931.6298-2.60135.4567-0.82226.16260.1142-0.0729-0.1320.39150.0958-0.5237-0.16730.382-0.14090.23180.0026-0.07080.2458-0.06480.19954.068343.837322.2313
216.0252.13385.29892.92610.81296.9582-0.5307-0.07880.68930.0727-0.01180.179-0.9235-0.24650.48190.19270.05020.00590.2619-0.0720.2682-4.679652.008910.5953
225.8953-2.27821.61085.7098-0.81412.01840.1210.43320.0216-0.2244-0.0471-0.55390.10590.1358-0.09750.1426-0.0164-0.00470.3112-0.03090.29913.679740.31150.0551
235.29233.8892-1.80835.4648-2.91618.1763-0.09270.43040.1103-0.05560.13580.4002-0.1619-0.716-0.06520.09950.0043-0.01020.2064-0.06210.215-9.9942.94992.8633
243.60090.79430.31314.6113-0.52823.19710.1475-0.02380.11030.1459-0.17650.14940.0007-0.2888-0.020.1102-0.0023-0.00340.2154-0.06070.1662-5.704242.44757.4231
258.55996.14014.90649.45165.54876.1677-0.020.1201-0.00250.39220.0383-0.07970.3308-0.03770.00370.14750.01540.02250.2077-0.03930.1506-8.764838.91399.2994
264.96533.2356-2.0324.7007-5.45097.3991-1.06320.1912-1.3682-0.2099-0.461-1.98281.80960.49081.61140.68250.131-0.02370.3177-0.00870.66739.021130.777440.392
271.52210.27280.52660.24250.34630.63970.1018-0.6517-0.27421.7717-0.3388-0.061-0.1347-0.0903-0.01191.0938-0.0036-0.05850.41070.04580.2753-1.157744.112556.495
286.22880.4583-2.67662.8863-0.68842.1447-0.06870.35340.6410.47370.6184-0.7786-0.00570.5269-0.38170.4823-0.0309-0.14050.2693-0.02730.37767.964761.397239.4349
292.2073-1.71490.55533.2622-0.61894.8318-0.11620.0135-0.38220.3640.2019-0.3530.29360.312-0.03130.39520.0646-0.09230.2088-0.03870.31646.177234.428443.6064
304.24212.1069-0.36397.0423-2.21765.66030.04340.1136-0.45610.0357-0.0696-0.42180.46410.34750.03450.26830.0593-0.0490.2476-0.0450.22.952639.389834.0335
311.97180.62450.19192.1788-0.39261.92170.0865-0.25050.00721.0354-0.0247-0.0627-0.1574-0.0449-0.06390.58360.0249-0.07260.2395-0.00480.2215-0.417949.259548.8779
325.24911.143-0.978.1901-0.0293.4777-0.03510.00330.12270.82880.0214-0.2805-0.34470.09480.00550.46950.0474-0.1370.2271-0.0540.20983.372752.651245.1595
331.90780.6692-3.63118.48670.38147.98130.21340.4511-0.6553-0.2554-0.1335-0.70952.1849-0.02030.0950.71110.0693-0.05040.3907-0.10150.2676-23.1859-2.162538.0676
343.02022.7448-0.52154.8961-0.6564.58920.355-0.55390.00971.0309-0.2077-0.22430.024-0.072-0.16040.3934-0.0331-0.03340.384-0.03360.2644-29.477215.754.8229
352.5401-0.62691.73922.65532.35524.3169-0.18670.46890.5439-1.04650.25-0.5649-1.01580.5944-0.11320.516-0.18030.03010.4225-0.02170.3654-21.929227.384735.2498
368.2648-0.8594-0.64277.28440.76877.3706-0.00470.3839-0.70810.43330.22520.25011.3888-0.2839-0.17270.5074-0.1107-0.08410.2615-0.00350.2474-28.15440.108642.8227
378.0761-0.0362-0.19043.647-1.03427.07250.12730.253-0.45170.1984-0.0666-0.15250.56320.4175-0.06670.3273-0.0386-0.06440.2198-0.06470.1915-26.23255.464538.6408
388.3045-1.64911.83319.1041-2.01796.52560.36170.312-1.0302-0.02450.0475-0.14611.39160.2081-0.36090.4897-0.0015-0.08750.3487-0.10320.2804-29.54192.562631.2676
392.39760.3217-2.03676.05284.80427.8414-0.03830.00690.07720.1595-0.0280.2370.1886-0.35440.09560.1799-0.0114-0.07080.22650.02160.2023-34.719115.900239.9235
406.9984-5.6357-5.47444.62884.87846.0061-0.3169-0.7043-0.3771.02680.2614-0.22850.34060.17940.06270.402-0.0483-0.07660.2906-0.00640.3178-24.78928.164252.7184
414.11661.1437-1.83062.7114-2.88053.6344-0.0323-0.00670.26740.22660.03440.0304-0.1892-0.06820.02210.4656-0.0555-0.03140.3188-0.06560.2032-28.120522.142551.1113
427.4739-1.1645-0.34587.08212.92493.01040.08330.12840.4703-0.11410.0811-0.2829-0.13390.2193-0.08440.2914-0.0944-0.04370.2485-0.01320.2293-24.550919.647545.2073
436.96263.5324-0.63746.9872-0.52164.04530.04840.0391-0.01950.22070.10040.0208-0.02360.0757-0.14010.288-0.0063-0.05410.2219-0.05480.159-28.877118.569545.7464
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 50 through 54 )
2X-RAY DIFFRACTION2chain 'A' and (resid 55 through 64 )
3X-RAY DIFFRACTION3chain 'A' and (resid 65 through 69 )
4X-RAY DIFFRACTION4chain 'A' and (resid 70 through 74 )
5X-RAY DIFFRACTION5chain 'A' and (resid 75 through 87 )
6X-RAY DIFFRACTION6chain 'B' and (resid 17 through 42 )
7X-RAY DIFFRACTION7chain 'B' and (resid 43 through 79 )
8X-RAY DIFFRACTION8chain 'B' and (resid 80 through 94 )
9X-RAY DIFFRACTION9chain 'B' and (resid 95 through 106 )
10X-RAY DIFFRACTION10chain 'B' and (resid 107 through 118 )
11X-RAY DIFFRACTION11chain 'B' and (resid 119 through 170 )
12X-RAY DIFFRACTION12chain 'C' and (resid 50 through 54 )
13X-RAY DIFFRACTION13chain 'C' and (resid 55 through 64 )
14X-RAY DIFFRACTION14chain 'C' and (resid 65 through 74 )
15X-RAY DIFFRACTION15chain 'C' and (resid 75 through 87 )
16X-RAY DIFFRACTION16chain 'D' and (resid 12 through 20 )
17X-RAY DIFFRACTION17chain 'D' and (resid 21 through 34 )
18X-RAY DIFFRACTION18chain 'D' and (resid 35 through 44 )
19X-RAY DIFFRACTION19chain 'D' and (resid 45 through 62 )
20X-RAY DIFFRACTION20chain 'D' and (resid 63 through 79 )
21X-RAY DIFFRACTION21chain 'D' and (resid 80 through 94 )
22X-RAY DIFFRACTION22chain 'D' and (resid 95 through 106 )
23X-RAY DIFFRACTION23chain 'D' and (resid 107 through 118 )
24X-RAY DIFFRACTION24chain 'D' and (resid 119 through 155 )
25X-RAY DIFFRACTION25chain 'D' and (resid 156 through 170 )
26X-RAY DIFFRACTION26chain 'E' and (resid 50 through 54 )
27X-RAY DIFFRACTION27chain 'E' and (resid 55 through 69 )
28X-RAY DIFFRACTION28chain 'E' and (resid 70 through 87 )
29X-RAY DIFFRACTION29chain 'F' and (resid 17 through 42 )
30X-RAY DIFFRACTION30chain 'F' and (resid 43 through 79 )
31X-RAY DIFFRACTION31chain 'F' and (resid 80 through 117 )
32X-RAY DIFFRACTION32chain 'F' and (resid 118 through 170 )
33X-RAY DIFFRACTION33chain 'G' and (resid 50 through 54 )
34X-RAY DIFFRACTION34chain 'G' and (resid 55 through 74 )
35X-RAY DIFFRACTION35chain 'G' and (resid 75 through 87 )
36X-RAY DIFFRACTION36chain 'H' and (resid 17 through 28 )
37X-RAY DIFFRACTION37chain 'H' and (resid 29 through 53 )
38X-RAY DIFFRACTION38chain 'H' and (resid 54 through 71 )
39X-RAY DIFFRACTION39chain 'H' and (resid 72 through 94 )
40X-RAY DIFFRACTION40chain 'H' and (resid 95 through 106 )
41X-RAY DIFFRACTION41chain 'H' and (resid 107 through 118 )
42X-RAY DIFFRACTION42chain 'H' and (resid 119 through 137 )
43X-RAY DIFFRACTION43chain 'H' and (resid 138 through 170 )

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