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- PDB-5yod: Crystal structure of zika virus NS3 protease in complex with a sm... -

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Basic information

Entry
Database: PDB / ID: 5yod
TitleCrystal structure of zika virus NS3 protease in complex with a small molecule inhibitor
Components
  • NS2B cofactor
  • NS3 protease
KeywordsVIRAL PROTEIN/INHIBITOR / Non-structural protein 3 / serine protease / zika viral protease / VIRAL PROTEIN-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 / 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 ...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 / 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 / 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
BENZOIC ACID / Genome polyprotein
Similarity search - Component
Biological speciesZika virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsPhoo, W.W. / Zhang, Z.Z.
Funding support Singapore, 2items
OrganizationGrant numberCountry
NTUSTART UP GRANT Singapore
NMRCCBRG14May05 Singapore
CitationJournal: Structure / Year: 2018
Title: Structural Insights into the Inhibition of Zika Virus NS2B-NS3 Protease by a Small-Molecule Inhibitor
Authors: Li, Y. / Zhang, Z. / Phoo, W.W. / Loh, Y.R. / Li, R. / Yang, H.Y. / Jansson, A.E. / Hill, J. / Keller, T.H. / Nacro, K. / Luo, D. / Kang, C.
History
DepositionOct 27, 2017Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Mar 21, 2018Provider: repository / Type: Initial release
Revision 1.1Apr 4, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Apr 25, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
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 ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)100,03612
Polymers99,5488
Non-polymers4884
Water5,224290
1
A: NS2B cofactor
B: NS3 protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0093
Polymers24,8872
Non-polymers1221
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3910 Å2
ΔGint-25 kcal/mol
Surface area9130 Å2
MethodPISA
2
C: NS2B cofactor
D: NS3 protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0093
Polymers24,8872
Non-polymers1221
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3950 Å2
ΔGint-23 kcal/mol
Surface area9120 Å2
MethodPISA
3
E: NS2B cofactor
F: NS3 protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0093
Polymers24,8872
Non-polymers1221
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4070 Å2
ΔGint-25 kcal/mol
Surface area8790 Å2
MethodPISA
4
G: NS2B cofactor
H: NS3 protease
hetero molecules


Theoretical massNumber of molelcules
Total (without water)25,0093
Polymers24,8872
Non-polymers1221
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4000 Å2
ΔGint-27 kcal/mol
Surface area8860 Å2
MethodPISA
Unit cell
Length a, b, c (Å)59.366, 59.628, 215.278
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21221

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Components

#1: 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
#2: Protein
NS3 protease


Mass: 19021.527 Da / Num. of mol.: 4 / Mutation: C144S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Zika virus / Production host: Escherichia coli (E. coli) / References: UniProt: Q32ZE1*PLUS
#3: Chemical
ChemComp-BEZ / BENZOIC ACID / Benzoic acid


Mass: 122.121 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C7H6O2
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 290 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer detailsAuthors state that the ligand BEZ is a derivative from the original ligand, 5-amino-1-((4- ...Authors state that the ligand BEZ is a derivative from the original ligand, 5-amino-1-((4-methoxyphenyl)sulfonyl)-1H-pyrazol-3-yl benzoate (compound 1).

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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: 2.04 Å3/Da / Density % sol: 35.73 %
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% PEG4000
PH range: 5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
DetectorType: ADSC QUANTUM 210r / Detector: CCD / Date: Jun 23, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.9→45.74 Å / Num. obs: 61049 / % possible obs: 99.6 % / Redundancy: 6 % / Biso Wilson estimate: 30.4 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.088 / Rpim(I) all: 0.058 / Net I/σ(I): 9.9
Reflection shellResolution: 1.9→1.94 Å / Redundancy: 5.7 % / Rmerge(I) obs: 0.749 / Mean I/σ(I) obs: 2 / Num. unique obs: 3898 / CC1/2: 0.533 / Rpim(I) all: 0.522 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(1.12_2829: ???)refinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5H6V

5h6v


Resolution: 1.9→42.07 Å / Cross valid method: FREE R-VALUE / σ(F): 16.61 / Phase error: 37.15 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflectionSelection details
Rfree0.2683 3113 5.1 %Random selection
Rwork0.2417 ---
obs0.2483 60987 99.46 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.9→42.07 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5641 0 32 290 5963
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.015784
X-RAY DIFFRACTIONf_angle_d1.057852
X-RAY DIFFRACTIONf_dihedral_angle_d8.0323354
X-RAY DIFFRACTIONf_chiral_restr0.05869
X-RAY DIFFRACTIONf_plane_restr0.0041016
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.9001-1.93280.36511620.36212868X-RAY DIFFRACTION95
1.9328-1.9680.361160.34922889X-RAY DIFFRACTION96
1.968-2.00580.37031460.32622854X-RAY DIFFRACTION95
2.0058-2.04680.38411570.32512907X-RAY DIFFRACTION95
2.0468-2.09130.36041700.32382806X-RAY DIFFRACTION94
2.0913-2.13990.3451760.30362869X-RAY DIFFRACTION94
2.1399-2.19340.26521530.2882864X-RAY DIFFRACTION95
2.1934-2.25270.34321740.28442852X-RAY DIFFRACTION94
2.2527-2.3190.32181440.28512884X-RAY DIFFRACTION95
2.319-2.39380.2761510.29882892X-RAY DIFFRACTION95
2.3938-2.47930.31851310.29182921X-RAY DIFFRACTION95
2.4793-2.57860.31881670.27792855X-RAY DIFFRACTION94
2.5786-2.69590.33671580.26752897X-RAY DIFFRACTION94
2.6959-2.8380.3071450.24622899X-RAY DIFFRACTION95
2.838-3.01570.23861580.23492879X-RAY DIFFRACTION94
3.0157-3.24840.27931520.21882919X-RAY DIFFRACTION95
3.2484-3.5750.23631390.21472901X-RAY DIFFRACTION94
3.575-4.09160.2281780.19452904X-RAY DIFFRACTION93
4.0916-5.15230.21031540.17742954X-RAY DIFFRACTION93
5.1523-34.91270.24621520.27313076X-RAY DIFFRACTION92
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)
13.51831.08860.14112.880.65310.92420.009-0.09670.06710.12110.0106-0.2024-0.03720.1390.01720.2818-0.010.03910.151-0.03210.21423.628644.539514.0861
23.73772.34560.97253.98362.03562.3771-0.03050.0412-0.0448-0.0237-0.05740.04020.0204-0.09980.03270.3360.08470.04270.20150.02310.106513.273840.17133.4647
31.0732-0.9916-0.13241.0055-0.15330.95060.07370.16970.1782-0.18410.0085-0.1664-0.02870.0914-0.05290.52320.0156-0.04950.3857-0.03960.17414.129827.1432-5.6971
42.6976-2.60634.23483.8477-2.28039.1145-0.03020.1318-0.0884-0.1936-0.0597-0.03510.0959-0.07790.08930.29040.00890.04030.2569-0.12820.264220.314111.61363.6547
51.4898-0.8454-0.7561.0924-0.10490.8488-0.0265-0.0005-0.05420.12150.0269-0.09430.13960.1446-0.05030.32340.0311-0.11130.29060.08420.206622.827413.48118.1458
61.4613-0.06950.10872.49340.56091.3498-0.01170.0289-0.0310.0592-0.01140.01750.04280.00620.01240.33140.0151-0.20460.2954-0.00340.505825.371116.637718.6962
70.161-0.0001-0.02480.01730.01550.52510.0821-0.11890.06230.09090.0196-0.0899-0.0277-0.02430.1450.3301-0.038-0.02550.1438-0.0178-0.115418.550438.118416.3313
80.51710.07970.03240.74630.09960.52890.09370.0295-0.0965-0.0244-0.0159-0.0988-0.0729-0.1098-0.03670.2432-0.01260.00380.1979-0.0060.135716.544624.34097.174
92.8751-0.6676-1.56194.143-0.45571.0544-0.01630.02950.0703-0.1276-0.01060.2452-0.0327-0.24860.01310.32750.05760.06050.18410.04070.27875.640374.4125-13.4091
105.8595-4.1541.90615.7763-2.91672.6448-0.0429-0.0250.03060.03-0.0521-0.1172-0.04820.12220.04850.2997-0.12560.05040.2098-0.0550.139816.803469.9472-3.4935
110.11820.16330.17860.27990.06130.88480.0715-0.17050.11080.2135-0.01770.1643-0.0459-0.0391-0.040.5268-0.0692-0.07120.31850.02670.213516.740356.98495.6122
123.96910.5933.14114.29010.18362.5145-0.0216-0.0558-0.0620.1649-0.0370.05450.19430.06850.07090.3148-0.01840.00580.20640.10360.27329.81541.3732-3.1275
130.36940.13410.12020.15110.160.17110.078-0.0776-0.05630.0296-0.01630.03510.2012-0.0611-0.06240.3773-0.1038-0.07120.2915-0.06230.15976.040743.3495-17.3835
141.6226-0.45020.80271.37880.20830.736-0.03530.0241-0.0812-0.08860.05620.12850.1664-0.1412-0.0240.2986-0.0644-0.06160.27790.01720.21953.382446.5702-18.362
152.6945-0.59250.09111.1227-0.21241.1665-0.01440.09790.2365-0.00080.01380.0001-0.13340.1645-0.00250.31770.001-0.01030.1495-0.02910.15312.476271.8735-9.3507
161.02080.17270.18940.9954-0.11080.92170.04840.05830.043-0.03260.04040.2141-0.0884-0.0919-0.02630.29850.0313-0.01180.16660.00820.08119.124966.8489-13.7211
172.32471.64750.36012.48550.29331.94080.0133-0.03570.2506-0.0845-0.02550.204-0.23120.01150.03810.32490.0365-0.06260.33310.05620.22049.008174.8349-19.5193
180.12810.03520.01840.0279-0.08320.43360.03240.1096-0.0706-0.06360.0513-0.0842-0.03730.0953-0.02620.35270.0194-0.04730.2436-0.02390.050617.132957.928-16.4835
191.9111-1.3198-0.16092.53140.3430.85010.0045-0.14930.11960.16760.05480.1079-0.08430.008-0.02280.3399-0.06520.00450.1916-0.01690.1499.726262.8873-0.0395
200.72530.20550.41241.2809-0.11331.22450.0374-0.0006-0.03030.0887-0.0130.00330.009-0.0136-0.00780.28570.06390.01590.2220.0260.084913.197749.1127-3.4005
210.9609-0.6126-0.1871.35990.00080.52210.13120.0448-0.03720.051-0.02270.12880.08770.0406-0.01370.23830.0375-0.00930.17990.0050.15888.667751.6167-8.5644
225.142-0.12012.23742.1109-0.65942.72150.0134-0.016-0.04890.0416-0.0032-0.28730.13140.29420.00490.3481-0.0155-0.0130.18-0.02210.162820.93757.6914-4.4555
230.08510.05980.0650.33460.1050.89780.0026-0.0427-0.00070.0157-0.0040.0420.072-0.07870.01810.32570.06460.03320.1796-0.00010.04789.743253.9341-9.7104
240.06780.2867-0.07351.3187-0.38620.1310.0148-0.088-0.06740.138-0.02360.23790.1058-0.1536-0.00750.43140.11180.0460.337-0.03030.28151.08246.5271-5.2838
252.11350.4369-0.73331.6072-0.6042.7240.05670.16180.143-0.1565-0.0046-0.1298-0.14430.1152-0.03980.35860.09950.04710.19070.00590.156418.142255.0162-15.1137
262.0871-0.6116-0.7892.7010.83531.4007-0.0203-0.06250.16560.0289-0.04560.0968-0.1767-0.11970.06250.37950.07690.04440.34570.01740.2719-1.446568.1555-39.39
273.3729-3.2434-2.55674.89862.09942.0104-0.0412-0.0092-0.0439-0.0229-0.02330.0450.0474-0.07090.0490.35080.0459-0.02520.2380.09740.20282.511557.4712-49.8647
281.230.7316-0.57670.8619-0.61480.47250.00060.08940.0191-0.12090.00640.0179-0.0079-0.0111-0.00680.49680.06950.00820.61720.04940.308414.79257.7155-60.0991
293.1461-0.28980.69422.11271.52662.4125-0.01370.0652-0.03230.06840.0301-0.13940.02190.2514-0.00890.3854-0.07470.12930.40390.02410.324330.775665.2637-51.0809
300.01080.00230.00290.00620.00540.0047-0.0117-0.1084-0.0057-0.0174-0.0107-0.08180.00520.2120.0120.4499-0.0510.00910.4654-0.06780.234929.548968.4183-36.9019
311.33320.07440.19760.60750.20770.09350.0265-0.12370.01410.09190.03170.0022-0.01610.0675-0.00990.46430.05110.07630.30.02160.274926.144970.843-35.5871
320.32890.2386-0.05340.7412-0.19511.14370.04380.09620.083-0.00240.07530.1477-0.1774-0.26650.00550.39510.062-0.00750.3280.01010.08845.582663.4539-37.4174
330.55660.1646-0.21970.6788-0.06110.5156-0.11460.0552-0.0407-0.11510.0598-0.0893-0.042-0.08170.03270.38650.0071-0.00890.23030.01820.138518.325961.4662-47.0549
344.9752-0.38610.71785.0007-0.79670.3284-0.007-0.05360.04650.0371-0.0390.0617-0.0296-0.00260.040.25760.06040.00610.19970.06780.509732.270438.7404-41.5564
355.8725-3.1052-2.11176.06630.88821.533-0.0723-0.0647-0.10290.0550.0539-0.17530.15310.14120.01760.34840.0031-0.02210.2913-0.01680.18437.825528.0597-51.3734
361.59161.4714-0.15041.4554-0.34160.4439-0.07280.25380.0287-0.26340.07010.0671-0.0085-0.0058-0.01910.4819-0.03840.02550.4885-0.02370.269350.915828.0101-59.4715
370.84310.53541.30870.33990.83644.3175-0.0308-0.03260.03540.0226-0.0249-0.048-0.1023-0.01460.05870.34530.00530.06870.4162-0.00920.352266.156935.0161-48.4064
381.71041.03450.83162.633-0.54291.56230.0292-0.05740.06160.0334-0.00740.0012-0.08380.0272-0.02360.53880.02130.01290.37840.01520.319862.894638.3131-34.7318
394.3208-0.3777-5.49165.3837-1.02797.40410.0039-0.2162-0.00190.3302-0.0265-0.0931-0.06630.28510.00450.3884-0.05140.04750.34-0.00760.298456.505540.2134-32.087
400.7842-0.1554-1.97682.8836-1.10235.7657-0.0487-0.1107-0.0930.1707-0.0176-0.43820.08380.4260.06730.377-0.15940.00580.31720.02410.450765.876842.4114-37.1245
411.0081-0.631-0.39871.89780.7051.73720.0278-0.0554-0.01810.0356-0.04670.33140.0348-0.19740.02640.32030.0883-0.05060.5162-0.00380.292235.085634.4365-45.0439
420.61070.28770.11220.61510.16970.65730.0535-0.01310.01490.055-0.0109-0.023-0.0156-0.0005-0.020.4333-0.0666-0.01660.34490.06070.143541.41832.7356-39.7901
430.0921-0.254-0.42233.9751-0.65262.95180.0386-0.0226-0.046-0.23550.04690.45750.1574-0.5343-0.02420.4555-0.0257-0.07840.4226-0.02310.342731.328335.1619-35.5149
440.25890.04340.23790.0460.11460.3621-0.00260.07840.0111-0.02180.0178-0.0084-0.03270.01290.00090.4933-0.0108-0.06050.3037-0.00640.079745.347431.6905-31.6429
450.35280.04-0.26820.2868-0.11320.22220.03860.1758-0.0577-0.0867-0.0285-0.09870.11240.01780.01390.41050.0077-0.00640.26760.02980.23651.867129.4868-48.128
460.57040.2496-0.14590.6930.29580.2583-0.0825-0.1797-0.03390.13660.0551-0.10470.04560.01970.00570.2814-0.0505-0.00050.27750.01260.223555.601536.1155-44.3035
471.0726-0.15880.39971.19170.40291.2705-0.0420.0330.0711-0.12910.0813-0.11530.0936-0.0135-0.01670.39220.05190.02670.2230.00430.169853.793832.7173-45.0168
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 59 )
3X-RAY DIFFRACTION3chain 'A' and (resid 60 through 69 )
4X-RAY DIFFRACTION4chain 'A' and (resid 70 through 74 )
5X-RAY DIFFRACTION5chain 'A' and (resid 75 through 79 )
6X-RAY DIFFRACTION6chain 'A' and (resid 80 through 87 )
7X-RAY DIFFRACTION7chain 'B' and (resid 17 through 79 )
8X-RAY DIFFRACTION8chain 'B' and (resid 80 through 170 )
9X-RAY DIFFRACTION9chain 'C' and (resid 50 through 54 )
10X-RAY DIFFRACTION10chain 'C' and (resid 55 through 59 )
11X-RAY DIFFRACTION11chain 'C' and (resid 60 through 69 )
12X-RAY DIFFRACTION12chain 'C' and (resid 70 through 74 )
13X-RAY DIFFRACTION13chain 'C' and (resid 75 through 79 )
14X-RAY DIFFRACTION14chain 'C' and (resid 80 through 87 )
15X-RAY DIFFRACTION15chain 'D' and (resid 17 through 27 )
16X-RAY DIFFRACTION16chain 'D' and (resid 28 through 53 )
17X-RAY DIFFRACTION17chain 'D' and (resid 54 through 66 )
18X-RAY DIFFRACTION18chain 'D' and (resid 67 through 94 )
19X-RAY DIFFRACTION19chain 'D' and (resid 95 through 106 )
20X-RAY DIFFRACTION20chain 'D' and (resid 107 through 118 )
21X-RAY DIFFRACTION21chain 'D' and (resid 119 through 136 )
22X-RAY DIFFRACTION22chain 'D' and (resid 137 through 145 )
23X-RAY DIFFRACTION23chain 'D' and (resid 146 through 155 )
24X-RAY DIFFRACTION24chain 'D' and (resid 156 through 163 )
25X-RAY DIFFRACTION25chain 'D' and (resid 164 through 170 )
26X-RAY DIFFRACTION26chain 'E' and (resid 50 through 54 )
27X-RAY DIFFRACTION27chain 'E' and (resid 55 through 59 )
28X-RAY DIFFRACTION28chain 'E' and (resid 60 through 69 )
29X-RAY DIFFRACTION29chain 'E' and (resid 70 through 74 )
30X-RAY DIFFRACTION30chain 'E' and (resid 75 through 79 )
31X-RAY DIFFRACTION31chain 'E' and (resid 80 through 87 )
32X-RAY DIFFRACTION32chain 'F' and (resid 17 through 79 )
33X-RAY DIFFRACTION33chain 'F' and (resid 80 through 170 )
34X-RAY DIFFRACTION34chain 'G' and (resid 50 through 54 )
35X-RAY DIFFRACTION35chain 'G' and (resid 55 through 59 )
36X-RAY DIFFRACTION36chain 'G' and (resid 60 through 69 )
37X-RAY DIFFRACTION37chain 'G' and (resid 70 through 74 )
38X-RAY DIFFRACTION38chain 'G' and (resid 75 through 79 )
39X-RAY DIFFRACTION39chain 'G' and (resid 80 through 84 )
40X-RAY DIFFRACTION40chain 'G' and (resid 85 through 87 )
41X-RAY DIFFRACTION41chain 'H' and (resid 17 through 34 )
42X-RAY DIFFRACTION42chain 'H' and (resid 35 through 53 )
43X-RAY DIFFRACTION43chain 'H' and (resid 54 through 66 )
44X-RAY DIFFRACTION44chain 'H' and (resid 67 through 79 )
45X-RAY DIFFRACTION45chain 'H' and (resid 80 through 118 )
46X-RAY DIFFRACTION46chain 'H' and (resid 119 through 136 )
47X-RAY DIFFRACTION47chain 'H' and (resid 137 through 170 )

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