7H3I
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 Z57478994 (A71EV2A-x0396)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-10-10 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.94055 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.363, 56.314, 32.462 |
Unit cell angles | 90.00, 95.40, 90.00 |
Refinement procedure
Resolution | 47.110 - 1.060 |
R-factor | 0.17354 |
Rwork | 0.173 |
R-free | 0.18700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.821 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.130 | 1.080 |
High resolution limit [Å] | 1.060 | 1.060 |
Rmerge | 0.080 | 1.600 |
Rmeas | 0.087 | 1.854 |
Rpim | 0.034 | 0.922 |
Total number of observations | 408236 | 5895 |
Number of reflections | 64494 | 1604 |
<I/σ(I)> | 11.7 | 0.5 |
Completeness [%] | 92.0 | |
Redundancy | 6.3 | 3.7 |
CC(1/2) | 0.997 | 0.426 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.05 | 293.15 | 0.1 M MES, pH 6.05, 16 % PEG 20,000 |