7H38
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 Z45617795 (A71EV2A-x0333)
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) | 0.94056 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.630, 60.759, 32.228 |
Unit cell angles | 90.00, 92.64, 90.00 |
Refinement procedure
Resolution | 46.580 - 1.450 |
R-factor | 0.29647 |
Rwork | 0.294 |
R-free | 0.36163 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
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] | 46.590 | 1.480 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.245 | 5.676 |
Rmeas | 0.264 | 6.118 |
Rpim | 0.099 | 2.264 |
Total number of observations | 172819 | 8798 |
Number of reflections | 24689 | 1236 |
<I/σ(I)> | 10.3 | 0.9 |
Completeness [%] | 99.5 | |
Redundancy | 7 | 7.1 |
CC(1/2) | 0.985 | 0.387 |
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 |