7H3N
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 Z851110644 (A71EV2A-x0446)
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 | 85.780, 56.390, 32.270 |
| Unit cell angles | 90.00, 94.68, 90.00 |
Refinement procedure
| Resolution | 42.780 - 1.470 |
| R-factor | 0.23348 |
| Rwork | 0.231 |
| R-free | 0.27761 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.479 |
| 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] | 42.750 | 1.510 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.137 | 2.199 |
| Rmeas | 0.148 | 2.384 |
| Rpim | 0.056 | 0.914 |
| Total number of observations | 174700 | 12380 |
| Number of reflections | 25584 | 1874 |
| <I/σ(I)> | 7.1 | 1 |
| Completeness [%] | 98.1 | |
| Redundancy | 6.8 | 6.6 |
| CC(1/2) | 0.992 | 0.321 |
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 |
