7H3O
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 Z100642432 (A71EV2A-x0450)
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 | 2023-10-11 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.94055 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.761, 60.984, 32.406 |
| Unit cell angles | 90.00, 93.03, 90.00 |
Refinement procedure
| Resolution | 46.710 - 1.610 |
| R-factor | 0.22846 |
| Rwork | 0.226 |
| R-free | 0.27974 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.474 |
| 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] | 46.710 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.166 | 2.545 |
| Rmeas | 0.179 | 2.749 |
| Rpim | 0.067 | 1.030 |
| Total number of observations | 127223 | 6281 |
| Number of reflections | 18250 | 891 |
| <I/σ(I)> | 9.1 | 0.6 |
| Completeness [%] | 99.3 | |
| Redundancy | 7 | 7 |
| CC(1/2) | 0.997 | 0.336 |
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 |
