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 |
