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- PDB-5zob: Crystal structure of Zika NS3 protease with 4-guanidinomethyl-phe... -

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Basic information

Entry
Database: PDB / ID: 5zob
TitleCrystal structure of Zika NS3 protease with 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide
Components
  • 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide
  • NS3 protease
  • Serine protease subunit NS2B
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Viral protease / Serine protease / non-structural protein 3 / Zika protease / VIRAL PROTEIN / HYDROLASE-HYDROLASE 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 / double-stranded RNA binding / viral capsid / 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 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 / double-stranded RNA binding / viral capsid / 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 endoplasmic reticulum membrane / host cell perinuclear region of cytoplasm / protein dimerization activity / symbiont-mediated suppression of host type I interferon-mediated signaling pathway / RNA helicase / symbiont entry into host cell / induction by virus of host autophagy / 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 / viral envelope / lipid binding / 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 / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / Flavivirus non-structural protein NS2B / Flavivirus envelope glycoprotein E, stem/anchor domain / : / Flavivirus NS3 helicase, C-terminal helical domain / Genome polyprotein, Flavivirus ...Thrombin, subunit H - #120 / : / Flavivirus capsid protein C superfamily / RNA-directed RNA polymerase, thumb domain, Flavivirus / Flavivirus RNA-directed RNA polymerase, thumb domain / Flavivirus non-structural protein NS2B / Flavivirus envelope glycoprotein E, stem/anchor domain / : / 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. / 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 / Flavivirus envelope glycoprotein M / 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 / Trypsin-like serine proteases / 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 / 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
N2-{[4-(carbamimidamidomethyl)phenyl]acetyl}-L-arginyl-L-arginyl-N-[(4-carbamimidoylphenyl)methyl]-L-argininamide / Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesZika virus
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsPhoo, W.W. / Wirawan, M.
Funding support Singapore, Germany, 5items
OrganizationGrant numberCountry
start up grant Singapore
CBRG15May045 Singapore
NRF2016NRF-CRP001-063 Singapore
Ministry of Education (Singapore)MOE2016-T2-2-097 Singapore
DZIF-TTU 01.902 Germany
CitationJournal: Antiviral Res. / Year: 2018
Title: Structures of Zika virus NS2B-NS3 protease in complex with peptidomimetic inhibitors.
Authors: Phoo, W.W. / Zhang, Z. / Wirawan, M. / Chew, E.J.C. / Chew, A.B.L. / Kouretova, J. / Steinmetzer, T. / Luo, D.
History
DepositionApr 12, 2018Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Oct 17, 2018Provider: repository / Type: Initial release
Revision 1.1Oct 31, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_id_ISSN / _citation.journal_volume ..._citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.2Mar 18, 2020Group: Derived calculations
Category: pdbx_struct_assembly / pdbx_struct_assembly_gen ...pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_assembly_prop / pdbx_struct_oper_list
Revision 1.3Nov 22, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Serine protease subunit NS2B
B: NS3 protease
C: Serine protease subunit NS2B
D: NS3 protease
G: Serine protease subunit NS2B
H: NS3 protease
E: Serine protease subunit NS2B
F: NS3 protease
I: 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide
J: 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide


Theoretical massNumber of molelcules
Total (without water)101,20010
Polymers101,20010
Non-polymers00
Water4,378243
1
A: Serine protease subunit NS2B
B: NS3 protease
G: Serine protease subunit NS2B
H: NS3 protease
I: 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide


Theoretical massNumber of molelcules
Total (without water)50,6005
Polymers50,6005
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Serine protease subunit NS2B
F: NS3 protease

C: Serine protease subunit NS2B
D: NS3 protease
J: 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide


Theoretical massNumber of molelcules
Total (without water)50,6005
Polymers50,6005
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_655-x+1,y+1/2,-z+1/21
Unit cell
Length a, b, c (Å)60.417, 60.417, 214.873
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 / Strain: Mr 766 / Production host: Escherichia coli (E. coli)
References: UniProt: Q32ZE1, flavivirin, nucleoside-triphosphate phosphatase, RNA helicase
#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 4-guanidinomethyl-phenylacetyl-Arg-Arg-Arg-4-amidinobenzylamide


Type: Peptide-like / Class: Enzyme inhibitor / Mass: 793.989 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
References: N2-{[4-(carbamimidamidomethyl)phenyl]acetyl}-L-arginyl-L-arginyl-N-[(4-carbamimidoylphenyl)methyl]-L-argininamide
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 243 / Source method: isolated from a natural source / Formula: H2O

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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: 1.94 Å3/Da / Density % sol: 36.48 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 4.6
Details: 2 M ammonium sulfate, 0.1 M sodium acetate trihydrate pH 4.6

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Sep 3, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.7→42.97 Å / Num. obs: 87405 / % possible obs: 99.7 % / Redundancy: 5.5 % / CC1/2: 0.99 / Rmerge(I) obs: 0.072 / Rpim(I) all: 0.034 / Rrim(I) all: 0.08 / Net I/σ(I): 9.3
Reflection shellResolution: 1.7→1.73 Å / Redundancy: 5.1 % / Rmerge(I) obs: 0.773 / Mean I/σ(I) obs: 1.7 / Num. unique obs: 4443 / CC1/2: 0.9 / Rpim(I) all: 0.376 / Rrim(I) all: 0.862 / % possible all: 99.9

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5GPI

5gpi


Resolution: 2→42.721 Å / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 45.72
RfactorNum. reflection% reflectionSelection details
Rfree0.2791 852 1.58 %Random selection
Rwork0.2572 ---
obs0.2585 53909 99.45 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 2→42.721 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5917 0 0 243 6160
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0026031
X-RAY DIFFRACTIONf_angle_d0.6828180
X-RAY DIFFRACTIONf_dihedral_angle_d12.5542236
X-RAY DIFFRACTIONf_chiral_restr0.029898
X-RAY DIFFRACTIONf_plane_restr0.0021065
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.0006-2.12590.24251410.32058741X-RAY DIFFRACTION98
2.1259-2.290.31521410.34078670X-RAY DIFFRACTION97
2.29-2.52050.31171420.3098829X-RAY DIFFRACTION98
2.5205-2.88510.31851410.30348825X-RAY DIFFRACTION98
2.8851-3.63450.34761390.24858846X-RAY DIFFRACTION98
3.6345-39.70570.21461450.1989103X-RAY DIFFRACTION97
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)
11.8726-1.3281-0.6431.18270.5910.29480.0383-0.0794-0.38670.21890.0378-0.09770.07480.0443-0.0440.39560.0839-0.08920.24320.0030.22898.35242.233940.3094
20.0853-0.1018-0.18050.5141-0.02530.3398-0.0122-0.23550.15870.42640.1161-0.0636-0.08230.0855-0.0750.845-0.0048-0.04490.30910.01110.1263-0.082720.588655.1322
31.0938-0.0515-0.10921.91720.7171.2847-0.03680.22610.0312-0.078-0.0248-0.1195-0.08640.01710.02330.28130.01250.00490.28530.00570.20559.026731.681334.8717
41.65930.05310.12380.57170.1831.0628-0.12740.0412-0.27150.0578-0.10140.06120.35110.17750.13560.58190.0978-0.05690.24980.05250.09226.36465.172942.8727
50.73610.0878-0.17660.48990.2270.81840.09440.1909-0.10710.1514-0.0588-0.10120.0893-0.1878-0.00940.31530.0355-0.00360.2336-0.00450.1164-0.272812.932936.038
60.5254-0.188-0.17210.3960.29520.2505-0.031-0.11770.00440.48980.0184-0.2115-0.16320.14440.01270.63880.0114-0.09230.2044-0.04220.11714.458622.575848.95
71.3970.35280.12881.530.15770.77980.0944-0.0331-0.13140.35140.04860.1446-0.02870.3455-0.09180.52320.0395-0.07130.2696-0.0270.02711.947322.729345.3444
83.68480.3624-0.08553.1012-0.06780.13970.00090.0581-0.5235-0.0765-0.07830.22780.3473-0.22360.10440.5549-0.1774-0.05110.2898-0.03350.238921.78272.127667.6076
90.2925-0.13760.24212.16221.57781.56450.02290.04870.0703-0.17940.0314-0.2563-0.01450.1278-0.07110.5337-0.0245-0.07060.1545-0.0530.18931.9946.421856.7749
100.30170.0752-0.00660.24260.27080.3322-0.02130.095-0.0085-0.08860.00190.0477-0.03390.06420.01140.9970.02290.18760.4779-0.07830.247235.658816.844247.6501
110.5028-0.2634-0.37720.91520.39640.32860.17780.14730.0086-0.01980.12120.1908-0.0449-0.1366-0.23230.85260.1102-0.14880.39680.0180.195426.1730.058753.093
120.6472-0.0080.09491.9425-1.01130.66220.03160.0296-0.05590.005-0.04170.1406-0.20250.037-0.01320.41520.13980.05090.3116-0.01240.224622.036629.88874.3986
133.0735-2.64580.61357.1838-1.25722.466-0.01530.01280.1361-0.0679-0.07050.0988-0.128-0.08820.06910.3604-0.01110.02420.2960.08360.261719.686534.683169.3112
140.08630.3801-0.44021.6105-1.93952.4103-0.01370.1697-0.1631-0.3666-0.176-0.10190.17020.20340.12630.3927-0.0317-0.03020.2027-0.03780.098328.56313.909263.4923
150.41750.10850.36171.00180.50930.561-0.1892-0.1237-0.0861-0.1269-0.14090.04310.2304-0.41180.18370.6399-0.1297-0.03960.33440.00080.078619.6616.148265.4777
160.6117-0.1854-0.05671.00220.12760.74940.158-0.0658-0.0920.0565-0.2051-0.11560.2297-0.17930.03840.3541-0.0441-0.03220.25090.04190.131927.922810.221973.6198
170.4855-0.1005-0.07551.0201-1.36962.14510.01770.06440.1228-0.09920.02050.0299-0.15710.2772-0.01710.4741-0.12610.13580.3098-0.0463-0.278337.622620.448265.2338
180.33590.208-0.26690.1205-0.15980.215-0.01990.2609-0.216-0.4890.11610.1802-0.1077-0.0353-0.01380.6612-0.0161-0.05930.26580.02910.131326.235317.084853.0536
191.05020.0879-0.01441.3144-0.14280.4234-0.02630.02310.1428-0.31660.0159-0.147-0.3492-0.2826-0.00930.5705-0.012-0.08650.28470.06970.033927.05224.632662.5953
202.8194-0.7930.7113.5558-0.49681.7365-0.0382-0.0268-0.16880.15010.0042-0.05020.103-0.00820.0380.29960.12050.04210.5001-0.05950.0613.036.557714.0473
213.2547-1.31590.15460.77170.4241.0860.04140.1720.1805-0.0395-0.03950.067-0.15950.0055-0.02730.28410.14290.1690.597-0.0893-0.00218.586416.76173.038
220.98150.883-0.57290.86-0.61380.47410.17070.3865-0.1876-0.3816-0.08260.04640.139-0.0836-0.06260.45820.14150.03580.71910.03040.135-4.218515.8307-6.2861
231.1882-0.24290.72021.3992-0.57451.02850.0320.0963-0.097-0.0180.1072-0.00750.03420.0023-0.12340.3898-0.0841-0.1820.7928-0.0351-0.2362-19.958310.60744.2144
240.3450.0699-0.32940.24740.1030.44170.03810.0261-0.0286-0.0532-0.0997-0.01980.1275-0.06010.01190.3376-0.18590.0390.44650.08410.2206-18.00928.232418.485
251.0090.04692.40330.0334-0.18248.41850.01450.0065-0.11190.0675-0.0328-0.00680.15640.0098-0.00310.5192-0.0334-0.03490.4022-0.08480.1723-11.57616.153322.0543
261.3694-1.4217-0.67621.47330.70130.3334-0.02380.0699-0.1085-0.0140.00970.11440.0309-0.11010.0140.5518-0.08530.01510.56060.01910.187-21.27474.239316.4454
270.68250.3797-0.17510.67660.17841.2757-0.01420.4903-0.06940.07440.0375-0.05640.0545-0.0686-0.01220.17820.03350.01510.3512-0.02240.14464.423513.268214.8756
280.67560.053-0.23610.5253-0.13310.57650.02960.5185-0.1449-0.01170.03930.06280.1759-0.1922-0.04650.2532-0.00570.0060.6694-0.0470.0989-7.66411.87136.5416
292.363-0.37480.25912.6287-0.17490.7412-0.03960.0053-0.18340.0876-0.0764-0.09740.12680.06450.0980.36230.14190.07710.5897-0.06740.011543.185236.759314.0108
301.409-0.90890.91120.7677-0.83310.88990.09030.25410.0104-0.27190.07160.142-0.0096-0.011-0.11340.29290.18290.20550.75710.049-0.116933.174948.4826-2.133
312.33222.4733-1.05422.9215-1.56671.14840.00790.277-0.0578-0.31390.1028-0.06960.23940.0748-0.07040.5350.0843-0.08660.6851-0.09230.229121.631940.6655-6.5398
320.5364-0.1830.3480.5592-0.21180.37010.03750.0331-0.04720.00710.06680.02780.0356-0.0822-0.07910.3244-0.1411-0.17590.8129-0.044-0.248510.1940.91914.2155
33-0.0008-0.0043-0.0007-0.0025-0.00040.00040.02920.10290.0023-0.0471-0.0624-0.02830.0187-0.1406-0.00080.3477-0.2370.05480.40370.04680.225612.158938.427718.4919
341.2175-0.34231.37740.57660.36216.90750.04920.0511-0.09450.06-0.03720.01250.135-0.0146-0.02170.4996-0.18580.01280.2792-0.05490.206318.686336.442322.0707
351.5009-1.4763-0.40581.44910.39870.1095-0.0658-0.0793-0.11940.04460.07950.09520.001-0.1438-0.00780.6398-0.13970.03560.64110.01840.21558.993934.373716.4434
360.43770.1710.33921.7205-1.08771.7471-0.02480.13380.0350.0313-0.0903-0.1013-0.2510.10280.01170.26680.19360.18190.4942-0.09150.11841.067243.13479.3724
370.60650.0116-0.29511.85090.89570.9758-0.00250.2881-0.025-0.08890.0132-0.05510.16590.108-0.02340.16770.01490.00550.3699-0.04370.142236.55738.80513.8261
381.204-0.3197-1.49410.08160.38881.8673-0.0154-0.1520.13490.042-0.0235-0.1479-0.13290.20970.0310.41920.0874-0.05440.4691-0.11990.17243.357440.999619.4548
390.53220.6729-0.07740.91160.11670.87240.12310.4101-0.15570.11050.0121-0.0186-0.3259-0.1457-0.1690.2060.0160.02480.2879-0.02210.161627.306248.697617.0445
400.0725-0.06690.14960.5389-0.31030.37560.09520.4368-0.214-0.26570.022-0.04130.1782-0.0803-0.16250.1263-0.0302-0.0160.6376-0.01950.218524.747542.2231.1741
414.0192-0.1473-3.81352.10640.41064.42660.1909-0.1223-0.01450.27620.0738-0.0447-0.135-0.0379-0.23190.24660.0270.0030.484-0.00270.197911.956145.65616.0404
420.79560.1424-0.31680.6872-0.08651.23810.05310.35920.0894-0.3570.1102-0.03690.3313-0.0633-0.09060.21740.0485-0.00330.6319-0.06870.057224.946642.56326.3042
430.7694-0.124-0.19260.2642-0.42410.86920.03360.1239-0.46590.0244-0.03320.36280.2636-0.2433-0.02710.3539-0.0071-0.00610.612-0.085-0.014518.945939.698610.4234
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 74 )
3X-RAY DIFFRACTION3chain 'A' and (resid 75 through 88 )
4X-RAY DIFFRACTION4chain 'B' and (resid 15 through 42 )
5X-RAY DIFFRACTION5chain 'B' and (resid 43 through 93 )
6X-RAY DIFFRACTION6chain 'B' and (resid 94 through 136 )
7X-RAY DIFFRACTION7chain 'B' and (resid 137 through 170 )
8X-RAY DIFFRACTION8chain 'C' and (resid 50 through 54 )
9X-RAY DIFFRACTION9chain 'C' and (resid 55 through 59 )
10X-RAY DIFFRACTION10chain 'C' and (resid 60 through 64 )
11X-RAY DIFFRACTION11chain 'C' and (resid 65 through 74 )
12X-RAY DIFFRACTION12chain 'C' and (resid 75 through 83 )
13X-RAY DIFFRACTION13chain 'C' and (resid 84 through 88 )
14X-RAY DIFFRACTION14chain 'D' and (resid 15 through 27 )
15X-RAY DIFFRACTION15chain 'D' and (resid 28 through 42 )
16X-RAY DIFFRACTION16chain 'D' and (resid 43 through 79 )
17X-RAY DIFFRACTION17chain 'D' and (resid 80 through 93 )
18X-RAY DIFFRACTION18chain 'D' and (resid 94 through 112 )
19X-RAY DIFFRACTION19chain 'D' and (resid 113 through 170 )
20X-RAY DIFFRACTION20chain 'G' and (resid 50 through 54 )
21X-RAY DIFFRACTION21chain 'G' and (resid 55 through 59 )
22X-RAY DIFFRACTION22chain 'G' and (resid 60 through 69 )
23X-RAY DIFFRACTION23chain 'G' and (resid 70 through 74 )
24X-RAY DIFFRACTION24chain 'G' and (resid 75 through 79 )
25X-RAY DIFFRACTION25chain 'G' and (resid 80 through 84 )
26X-RAY DIFFRACTION26chain 'G' and (resid 85 through 87 )
27X-RAY DIFFRACTION27chain 'H' and (resid 17 through 94 )
28X-RAY DIFFRACTION28chain 'H' and (resid 95 through 170 )
29X-RAY DIFFRACTION29chain 'E' and (resid 50 through 54 )
30X-RAY DIFFRACTION30chain 'E' and (resid 55 through 64 )
31X-RAY DIFFRACTION31chain 'E' and (resid 65 through 69 )
32X-RAY DIFFRACTION32chain 'E' and (resid 70 through 74 )
33X-RAY DIFFRACTION33chain 'E' and (resid 75 through 79 )
34X-RAY DIFFRACTION34chain 'E' and (resid 80 through 84 )
35X-RAY DIFFRACTION35chain 'E' and (resid 85 through 87 )
36X-RAY DIFFRACTION36chain 'F' and (resid 17 through 27 )
37X-RAY DIFFRACTION37chain 'F' and (resid 28 through 53 )
38X-RAY DIFFRACTION38chain 'F' and (resid 54 through 66 )
39X-RAY DIFFRACTION39chain 'F' and (resid 67 through 93 )
40X-RAY DIFFRACTION40chain 'F' and (resid 94 through 117 )
41X-RAY DIFFRACTION41chain 'F' and (resid 118 through 125 )
42X-RAY DIFFRACTION42chain 'F' and (resid 126 through 155 )
43X-RAY DIFFRACTION43chain 'F' and (resid 156 through 170 )

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