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- PDB-5gj4: Structure of NS2B-NS3 Protease from Zika Virus caught after self-... -

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Basic information

Entry
Database: PDB / ID: 5gj4
TitleStructure of NS2B-NS3 Protease from Zika Virus caught after self-cleavage
Components
  • Serine protease NS3
  • Serine protease subunit NS2B
KeywordsHYDROLASE / Zika virus protease / antiviral drug discovery
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
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.839 Å
AuthorsPhoo, W.W. / Li, Y.
Funding support Singapore, 1items
OrganizationGrant numberCountry
NMRCCBRG14May051 Singapore
CitationJournal: Nat Commun / Year: 2016
Title: Structure of the NS2B-NS3 protease from Zika virus after self-cleavage.
Authors: Phoo, W.W. / Li, Y. / Zhang, Z. / Lee, M.Y. / Loh, Y.R. / Tan, Y.B. / Ng, E.Y. / Lescar, J. / Kang, C. / Luo, D.
History
DepositionJun 27, 2016Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Oct 26, 2016Provider: repository / Type: Initial release
Revision 1.1Dec 7, 2016Group: Database references
Revision 1.2Nov 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
A: Serine protease subunit NS2B
B: Serine protease NS3
C: Serine protease subunit NS2B
D: Serine protease NS3
E: Serine protease subunit NS2B
F: Serine protease NS3
G: Serine protease subunit NS2B
H: Serine protease NS3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,87910
Polymers102,8088
Non-polymers712
Water20,5011138
1
A: Serine protease subunit NS2B
B: Serine protease NS3
E: Serine protease subunit NS2B
F: Serine protease NS3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,4395
Polymers51,4044
Non-polymers351
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11540 Å2
ΔGint-63 kcal/mol
Surface area16640 Å2
MethodPISA
2
C: Serine protease subunit NS2B
D: Serine protease NS3
G: Serine protease subunit NS2B
H: Serine protease NS3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,4395
Polymers51,4044
Non-polymers351
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11580 Å2
ΔGint-66 kcal/mol
Surface area16770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)88.790, 88.790, 138.100
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number144
Space group name H-MP31

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Components

#1: Protein
Serine protease subunit NS2B /


Mass: 6721.369 Da / Num. of mol.: 4 / Fragment: UNP residues 1411-1462,UNP residues 1492-1496
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus (strain Mr 766) / Strain: Mr 766 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A142IX72, UniProt: Q32ZE1*PLUS
#2: Protein
Serine protease NS3


Mass: 18980.539 Da / Num. of mol.: 4 / Fragment: UNP residues 1497-1673
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus (strain Mr 766) / Strain: Mr 766 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A142IX72, UniProt: Q32ZE1*PLUS
#3: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1138 / 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: 2.99 Å3/Da / Density % sol: 58.88 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop / Details: 0.2 M Sodium Malonate, pH 4.0, 10% PEG 3350 / PH range: 4.0-5.6

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.0004 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 12, 2016
RadiationMonochromator: double channel cut fixed exit / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0004 Å / Relative weight: 1
ReflectionResolution: 1.84→76.9 Å / Num. obs: 105911 / % possible obs: 100 % / Redundancy: 4.7 % / Biso Wilson estimate: 22.2 Å2 / Rmerge(I) obs: 0.058 / Net I/σ(I): 14.1
Reflection shellResolution: 1.84→1.9 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.525 / Mean I/σ(I) obs: 1.51 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
iMOSFLMdata processing
Aimlessdata scaling
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2FP7

2fp7


Resolution: 1.839→31.496 Å / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 42.73 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.1953 5030 4.86 %
Rwork0.1694 --
obs0.1812 103548 97.82 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.839→31.496 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5898 0 2 1138 7038
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0046012
X-RAY DIFFRACTIONf_angle_d0.7368148
X-RAY DIFFRACTIONf_dihedral_angle_d13.3483520
X-RAY DIFFRACTIONf_chiral_restr0.049903
X-RAY DIFFRACTIONf_plane_restr0.0041056
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8392-1.87090.28442480.26245022X-RAY DIFFRACTION95
1.8709-1.9050.38772290.34234359X-RAY DIFFRACTION82
1.905-1.94160.61172220.59854146X-RAY DIFFRACTION79
1.9416-1.98120.23822400.24545080X-RAY DIFFRACTION95
1.9812-2.02430.24052310.20875126X-RAY DIFFRACTION96
2.0243-2.07140.22582980.21824906X-RAY DIFFRACTION94
2.0714-2.12310.21892300.20685062X-RAY DIFFRACTION96
2.1231-2.18050.23032280.20725071X-RAY DIFFRACTION96
2.1805-2.24470.3151900.32274757X-RAY DIFFRACTION90
2.2447-2.31710.34722670.32234644X-RAY DIFFRACTION88
2.3171-2.39990.2172520.19595144X-RAY DIFFRACTION95
2.3999-2.49590.23892340.18484994X-RAY DIFFRACTION96
2.4959-2.60940.24023200.1985012X-RAY DIFFRACTION94
2.6094-2.74690.19652540.17285002X-RAY DIFFRACTION95
2.7469-2.91890.18922650.17035000X-RAY DIFFRACTION95
2.9189-3.1440.16482620.15025026X-RAY DIFFRACTION95
3.144-3.460.1812520.14595047X-RAY DIFFRACTION95
3.46-3.95960.16412910.13194992X-RAY DIFFRACTION94
3.9596-4.98480.14272590.10045042X-RAY DIFFRACTION95
4.9848-29.51250.15572260.12265062X-RAY DIFFRACTION96
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)
10.51360.5846-0.23231.1179-0.81590.7191-0.0555-0.0414-0.00120.08920.08680.1633-0.12180.01750.01270.19520.03830.00270.18930.03220.21671.60658.29740.447
20.2170.18460.17740.19740.21890.114-0.11-0.20030.12010.0788-0.0966-0.4475-0.02880.0542-0.00140.2584-0.0039-0.00320.16440.04730.467316.18323.76720.7465
30.3115-0.186-0.29270.26890.02650.17780.09880.08440.0106-0.1353-0.0415-0.05850.23350.11680.00020.21310.02390.00080.2110.01850.217310.0134-1.4245-1.44
40.05840.0901-0.06020.3502-0.01810.0181-0.022-0.02330.0856-0.03890.0759-0.17540.00750.1769-00.22720.07640.01650.27160.03690.220513.54620.06812.8382
50.46640.0609-0.34460.2305-0.20660.27040.00570.12250.2088-0.0492-0.1178-0.13440.11130.03880.00010.24780.0020.04740.25040.04410.262213.89696.8427-7.0356
60.3709-0.30780.1170.2970.01070.053-0.01950.13-0.0545-0.02440.0251-0.4156-0.03040.0595-0.01050.29410.11150.08610.26960.00420.359618.4875-2.7678-7.1961
70.3133-0.08070.01070.11130.0392-0.04280.18530.14780.2378-0.2038-0.476-0.1306-0.15350.0451-0.01350.2957-0.0060.07390.26380.08320.335217.634411.0816-10.5128
80.6565-0.06150.0350.83280.32560.5596-0.3131.3428-0.1383-0.48450.2320.36030.0726-0.3217-0.00610.32220.0229-0.08190.26980.35220.22023.984714.4286-12.3586
90.22140.1750.12050.2380.07850.0155-0.09590.00630.15220.0657-0.08540.0752-0.01850.12250.00010.18260.02590.00090.20130.02070.20430.51748.05283.9523
100.2673-0.20450.08370.47520.39990.48540.2862-0.00270.29590.0939-0.21070.3181-0.16270.05550.01440.2750.0704-0.00060.18210.07790.34850.789420.734-0.2209
110.23430.17330.26380.17770.060.22040.09010.09130.19010.0588-0.0795-0.0412-0.03420.091100.22640.02690.03230.18360.04290.27187.487318.08670.8083
120.12640.05180.0876-0.0058-0.02030.01690.0562-0.06650.3372-0.17970.15120.2979-0.111-0.31640.00770.2862-0.0154-0.05010.25370.10770.2539-2.989111.8867-7.9385
130.15210.1274-0.16980.3747-0.4130.46260.20550.05650.11840.1887-0.0533-0.0933-0.0893-0.30180.01850.23440.04620.02660.20460.0580.25288.387719.61163.7306
140.7053-0.05910.07820.56070.37590.3117-0.41810.57610.3766-0.74220.1157-0.5745-0.14710.5985-0.05290.37440.03990.09540.31210.11060.40318.949315.6734-12.0287
150.0395-0.30530.06811.2641-0.72920.3494-0.16490.0870.20690.11380.12270.0042-0.05460.0095-0.01780.1815-0.01340.01440.20320.03560.23354.627250.205235.2497
160.34520.1038-0.49310.7997-0.54530.6446-0.2266-0.07070.0103-0.27990.0379-0.06150.04590.05610.00020.3985-0.0335-0.03690.27760.01670.4346.61928.117832.3349
170.10780.01430.01480.03550.022-0.0103-0.23080.2442-0.4222-0.76140.1218-0.37940.21470.20930.00030.34520.01910.06730.2440.00920.465114.965429.405529.7586
180.31240.15570.21760.3549-0.0180.183-0.1647-0.01450.05190.20610.0714-0.12920.11930.1376-0.01760.1837-0.0219-0.02320.1850.03290.204610.003652.704934.992
190.62080.19060.10221.0322-0.23360.0453-0.05360.0468-0.11080.00710.0935-0.20870.0691-0.03380.00290.1783-0.0276-0.0240.17120.0320.208813.744447.921535.4805
200.34010.371-0.11480.3413-0.07190.0686-0.0145-0.0215-0.01520.0625-0.0817-0.23320.0040.0223-0.00510.2637-0.0981-0.08080.3110.01220.350818.491354.047740.7649
211.59220.1316-0.1961.03780.12630.32020.004-0.203-0.38090.27370.0161-0.0352-0.0004-0.0105-0.0530.2212-0.0045-0.00960.18120.08750.24417.741639.947940.2764
220.28670.1604-0.27920.39720.15470.4640.0239-0.1635-0.2094-0.30170.0239-0.00030.2188-0.06330.00350.2748-0.05580.00550.18030.07020.34790.793130.530933.7273
231.4248-0.62670.16561.2506-0.57180.66990.0463-0.1798-0.29610.0210.02460.05430.0094-0.0720.05840.1998-0.0403-0.03150.16080.06240.2556.226333.912434.9207
24-0.00390.0224-0.04930.086-0.12250.10520.09360.1953-0.6192-0.17890.0265-0.3240.5172-0.13840.00170.1950.0093-0.00340.42780.00470.32813.2144-13.67879.4138
250.10080.0862-0.0690.0657-0.06230.03740.1901-0.10950.397-0.1446-0.1849-0.25120.00880.2179-0.00080.1862-0.0149-0.01210.19290.02570.21913.7768-1.987712.0428
260.10450.0617-0.02920.02050.00540.0897-0.0723-0.140.8530.38830.01840.0069-0.1150.1407-0.00040.2235-0.03490.03970.3594-0.05770.3241-10.87020.437713.477
270.11640.0346-0.01940.0118-0.02630.0424-0.02550.2730.8579-0.21260.2766-0.4311-0.77710.166-0.00250.59750.0023-0.02610.40580.13580.594-17.0793-2.44885.0695
28-0.01420.03150.08420.17250.23220.21070.15390.0608-0.22950.2382-0.04490.29580.1527-0.4974-0.00010.2733-0.143-0.0170.42760.00220.4675-18.9501-23.3499.1974
290.0244-0.0190.01420.0206-0.02750.02580.3139-0.1087-0.78490.6094-0.1938-0.06490.45290.5398-0.00040.4674-0.0363-0.00520.29710.00330.5314-4.4511-31.433113.1381
300.1027-0.0720.07870.0295-0.07020.1522-0.35270.4097-0.3791-0.35040.2102-0.23320.3308-0.1953-0.00040.3324-0.06710.07240.3726-0.05740.3286-8.6913-26.04026.3968
310.84640.2179-0.07720.6077-0.60080.26350.0828-0.0678-0.10430.1634-0.0466-0.19180.0744-0.01390.050.15160.0155-0.0110.2210.04070.2045.8225-11.936211.5525
320.36660.0324-0.36820.0386-0.12150.36050.0375-0.1499-0.20890.1559-0.01230.1694-0.037-0.05350.00240.21640.0436-0.06420.36330.04230.305513.641-13.950816.5769
330.1944-0.09350.00520.2663-0.0446-0.0183-0.0066-0.5653-0.22830.1014-0.3124-0.08410.244-0.17170.00020.2856-0.0231-0.00570.35060.08540.35181.8148-21.886420.3423
340.2387-0.0571-0.19110.7483-0.180.0962-0.1441-0.4440.09180.37960.00530.0794-0.0093-0.07190.00020.273-0.02950.02660.37620.03790.2189-8.9561-13.01822.559
350.08890.0270.27210.37190.19410.38390.17760.13290.1409-0.1681-0.01450.2192-0.07560.0091-0.00020.18050.00140.00750.21450.00860.2436-6.5528-6.11496.2858
360.912-0.1535-0.0620.37090.35990.5711-0.02080.0252-0.1989-0.0219-0.04510.08310.1558-0.099-0.00350.1616-0.030.02980.29290.02060.217-12.9061-16.11239.8244
370.02870.0157-0.01620.0415-0.06740.0668-0.044-0.525-0.176-0.1642-0.07510.3798-0.4559-0.06410.00090.22150.010.00910.3309-0.00470.2277-11.4044-5.732218.3377
381.0042-0.4031-0.58111.1316-0.2040.4512-0.0969-0.1425-0.1981-0.1421-0.02640.06420.2842-0.0716-0.02330.2037-0.06120.02270.27760.0350.2367-9.8902-18.789410.6323
390.7392-0.76320.18580.6378-0.28881.0445-0.09390.2314-0.1602-0.17130.0114-0.1764-0.05830.2558-0.05860.14650.0111-0.00870.23150.01660.20621.811656.292421.9797
400.79590.18890.3990.27730.52690.82950.048-0.2574-0.1103-0.1579-0.131-0.16490.2186-0.38230.00060.33750.07660.0670.42850.04260.4523-18.380367.579325.8434
410.23960.0048-0.05250.12070.04410.10060.1611-0.14880.4602-0.0421-0.0580.1937-0.10270.1337-0.00030.29320.0314-0.02690.22380.00570.426-7.216679.291224.7786
420.4253-0.17810.61160.38620.0001-0.00870.0860.02290.0554-0.1406-0.1109-0.0902-0.0519-0.11230.01050.162-0.0238-0.00590.22330.03050.20947.279361.031224.7036
430.59550.3009-0.19730.195-0.10030.14540.02790.16220.1554-0.0085-0.0324-0.0326-0.03360.075400.21630.01290.02630.26980.05370.23482.990167.374716.7085
440.50150.02610.38350.1536-0.10610.3459-0.1022-0.07010.0814-0.24020.12560.0426-0.11160.27970.00010.2211-0.050.0360.41270.07490.344113.679765.169416.9861
450.05210.09120.01150.20440.07610.0226-0.00020.64530.361-0.1297-0.2485-0.0714-0.1058-0.1985-0.00040.30630.01790.01040.35390.10720.32852.002372.962513.2404
460.2323-0.02250.29850.8544-0.24640.1299-0.04770.2482-0.2752-0.2816-0.07060.07420.0080.01340.00010.25270.0639-0.03160.3510.03460.2449-8.98764.310510.9386
470.2341-0.232-0.46340.2120.33380.44990.0853-0.1117-0.09210.1250.04730.1509-0.013-0.0854-0.00020.1676-0.0143-0.00730.2308-0.00350.2183-6.592657.369327.2336
480.21320.1360.06640.27550.39130.51560.0208-0.04050.02660.3007-0.03240.2614-0.11230.00460.00380.12070.0119-0.00210.38820.01380.2946-16.344165.320723.1157
490.07940.09410.03310.1560.15660.1478-0.01210.01170.18080.1191-0.02840.0036-0.1756-0.03460.00740.15280.0329-0.01630.29090.02970.2395-10.320669.501423.8914
500.97-0.3740.42340.168-0.39310.7972-0.11680.10420.09230.1884-0.01540.17670.0385-0.1145-00.19680.0164-0.01120.23720.00060.232-11.035566.248923.1544
510.46970.1376-0.25120.21660.08450.4670.2110.21290.2452-0.2555-0.1507-0.0362-0.52160.761-0.00010.21990.09840.01770.48610.06450.2203-6.931268.303911.4083
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 49 through 73 )
2X-RAY DIFFRACTION2chain 'A' and (resid 74 through 130 )
3X-RAY DIFFRACTION3chain 'B' and (resid 19 through 28 )
4X-RAY DIFFRACTION4chain 'B' and (resid 29 through 42 )
5X-RAY DIFFRACTION5chain 'B' and (resid 43 through 53 )
6X-RAY DIFFRACTION6chain 'B' and (resid 54 through 66 )
7X-RAY DIFFRACTION7chain 'B' and (resid 67 through 79 )
8X-RAY DIFFRACTION8chain 'B' and (resid 80 through 93 )
9X-RAY DIFFRACTION9chain 'B' and (resid 94 through 106 )
10X-RAY DIFFRACTION10chain 'B' and (resid 107 through 118 )
11X-RAY DIFFRACTION11chain 'B' and (resid 119 through 137 )
12X-RAY DIFFRACTION12chain 'B' and (resid 138 through 145 )
13X-RAY DIFFRACTION13chain 'B' and (resid 146 through 163 )
14X-RAY DIFFRACTION14chain 'B' and (resid 164 through 171 )
15X-RAY DIFFRACTION15chain 'C' and (resid 49 through 63 )
16X-RAY DIFFRACTION16chain 'C' and (resid 64 through 83 )
17X-RAY DIFFRACTION17chain 'C' and (resid 84 through 130 )
18X-RAY DIFFRACTION18chain 'D' and (resid 19 through 28 )
19X-RAY DIFFRACTION19chain 'D' and (resid 29 through 53 )
20X-RAY DIFFRACTION20chain 'D' and (resid 54 through 66 )
21X-RAY DIFFRACTION21chain 'D' and (resid 67 through 106 )
22X-RAY DIFFRACTION22chain 'D' and (resid 107 through 118 )
23X-RAY DIFFRACTION23chain 'D' and (resid 119 through 170 )
24X-RAY DIFFRACTION24chain 'E' and (resid 49 through 53 )
25X-RAY DIFFRACTION25chain 'E' and (resid 54 through 58 )
26X-RAY DIFFRACTION26chain 'E' and (resid 59 through 63 )
27X-RAY DIFFRACTION27chain 'E' and (resid 64 through 68 )
28X-RAY DIFFRACTION28chain 'E' and (resid 69 through 78 )
29X-RAY DIFFRACTION29chain 'E' and (resid 79 through 83 )
30X-RAY DIFFRACTION30chain 'E' and (resid 84 through 130 )
31X-RAY DIFFRACTION31chain 'F' and (resid 19 through 53 )
32X-RAY DIFFRACTION32chain 'F' and (resid 54 through 66 )
33X-RAY DIFFRACTION33chain 'F' and (resid 67 through 79 )
34X-RAY DIFFRACTION34chain 'F' and (resid 80 through 93 )
35X-RAY DIFFRACTION35chain 'F' and (resid 94 through 106 )
36X-RAY DIFFRACTION36chain 'F' and (resid 107 through 137 )
37X-RAY DIFFRACTION37chain 'F' and (resid 138 through 145 )
38X-RAY DIFFRACTION38chain 'F' and (resid 146 through 170 )
39X-RAY DIFFRACTION39chain 'G' and (resid 49 through 63 )
40X-RAY DIFFRACTION40chain 'G' and (resid 64 through 78 )
41X-RAY DIFFRACTION41chain 'G' and (resid 79 through 130 )
42X-RAY DIFFRACTION42chain 'H' and (resid 19 through 42 )
43X-RAY DIFFRACTION43chain 'H' and (resid 43 through 53 )
44X-RAY DIFFRACTION44chain 'H' and (resid 54 through 66 )
45X-RAY DIFFRACTION45chain 'H' and (resid 67 through 79 )
46X-RAY DIFFRACTION46chain 'H' and (resid 80 through 93 )
47X-RAY DIFFRACTION47chain 'H' and (resid 94 through 106 )
48X-RAY DIFFRACTION48chain 'H' and (resid 107 through 118 )
49X-RAY DIFFRACTION49chain 'H' and (resid 119 through 137 )
50X-RAY DIFFRACTION50chain 'H' and (resid 138 through 163 )
51X-RAY DIFFRACTION51chain 'H' and (resid 164 through 171 )

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