7H4Y
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 Z362043378 (A71EV2A-x1146)
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 | 2023-12-03 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.94054 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.147, 60.656, 32.202 |
| Unit cell angles | 90.00, 92.71, 90.00 |
Refinement procedure
| Resolution | 36.060 - 2.750 |
| R-factor | 0.18723 |
| Rwork | 0.185 |
| R-free | 0.25384 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.421 |
| 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] | 36.030 | 2.890 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.296 | 0.952 |
| Rmeas | 0.335 | 1.086 |
| Rpim | 0.155 | 0.513 |
| Total number of observations | 16659 | 2587 |
| Number of reflections | 3481 | 534 |
| <I/σ(I)> | 3.9 | 2 |
| Completeness [%] | 94.5 | |
| Redundancy | 4.8 | 4.8 |
| CC(1/2) | 0.933 | 0.469 |
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 |
