7H3C
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 Z54750053 (A71EV2A-x0359)
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 | 86.646, 56.160, 32.464 |
| Unit cell angles | 90.00, 95.67, 90.00 |
Refinement procedure
| Resolution | 47.060 - 1.070 |
| R-factor | 0.16348 |
| Rwork | 0.163 |
| R-free | 0.17475 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.893 |
| 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] | 47.070 | 1.090 |
| High resolution limit [Å] | 1.070 | 1.070 |
| Rmerge | 0.080 | 1.958 |
| Rmeas | 0.087 | 2.278 |
| Rpim | 0.034 | 1.148 |
| Total number of observations | 405005 | 6637 |
| Number of reflections | 63780 | 1808 |
| <I/σ(I)> | 19.5 | 1.1 |
| Completeness [%] | 93.2 | |
| Redundancy | 6.4 | 3.7 |
| CC(1/2) | 0.996 | 0.259 |
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 |
