7H3R
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 Z1082839290 (A71EV2A-x0473)
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 | 86.175, 56.680, 32.387 |
| Unit cell angles | 90.00, 95.19, 90.00 |
Refinement procedure
| Resolution | 47.300 - 1.060 |
| R-factor | 0.20287 |
| Rwork | 0.202 |
| R-free | 0.21951 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.904 |
| 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] | 47.290 | 1.080 |
| High resolution limit [Å] | 1.060 | 1.060 |
| Rmerge | 0.053 | 1.889 |
| Rmeas | 0.057 | 2.136 |
| Rpim | 0.022 | 0.976 |
| Total number of observations | 411279 | 5958 |
| Number of reflections | 60743 | 1344 |
| <I/σ(I)> | 17.1 | 0.4 |
| Completeness [%] | 86.5 | |
| Redundancy | 6.8 | 4.4 |
| CC(1/2) | 0.999 | 0.369 |
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 |
