7H3A
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 Z53860899 (A71EV2A-x0351)
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 | 72.601, 60.716, 32.380 |
| Unit cell angles | 90.00, 93.33, 90.00 |
Refinement procedure
| Resolution | 46.540 - 1.360 |
| R-factor | 0.22405 |
| Rwork | 0.222 |
| R-free | 0.26167 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.417 |
| 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] | 46.550 | 1.380 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.120 | 2.606 |
| Rmeas | 0.131 | 2.837 |
| Rpim | 0.050 | 1.105 |
| Total number of observations | 205704 | 9155 |
| Number of reflections | 29945 | 1443 |
| <I/σ(I)> | 9.8 | 0.5 |
| Completeness [%] | 99.3 | |
| Redundancy | 6.9 | 6.3 |
| CC(1/2) | 0.996 | 0.263 |
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 |
