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7H4R

Group deposition for crystallographic fragment screening of Coxsackievirus A16 (G-10) 2A protease -- Crystal structure of Coxsackievirus A16 (G-10) 2A protease in complex with Z1741976468 (A71EV2A-x1081)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I03
Synchrotron siteDiamond
BeamlineI03
Temperature [K]100
Detector technologyPIXEL
Collection date2023-12-03
DetectorDECTRIS EIGER2 XE 16M
Wavelength(s)0.94054
Spacegroup nameC 1 2 1
Unit cell lengths85.764, 56.547, 32.393
Unit cell angles90.00, 95.14, 90.00
Refinement procedure
Resolution47.150 - 1.090
R-factor0.18793
Rwork0.187
R-free0.20742
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.012
RMSD bond angle1.715
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.1701.110
High resolution limit [Å]1.0901.090
Rmerge0.1062.560
Rmeas0.1152.938
Rpim0.0441.418
Total number of observations3943588499
Number of reflections614392115
<I/σ(I)>80.3
Completeness [%]95.8
Redundancy6.44
CC(1/2)0.9980.273
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP6.05293.150.1 M MES, pH 6.05, 16 % PEG 20,000

222036

PDB entries from 2024-07-03

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