7H2Y
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 Z425757818 (A71EV2A-x0228)
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 | 86.267, 56.687, 32.427 |
Unit cell angles | 90.00, 95.28, 90.00 |
Refinement procedure
Resolution | 47.310 - 1.060 |
R-factor | 0.18876 |
Rwork | 0.188 |
R-free | 0.19920 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.879 |
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] | 47.340 | 1.080 |
High resolution limit [Å] | 1.060 | 1.060 |
Rmerge | 0.081 | 2.575 |
Rmeas | 0.088 | 2.969 |
Rpim | 0.034 | 1.449 |
Total number of observations | 407742 | 5990 |
Number of reflections | 63718 | 1594 |
<I/σ(I)> | 12.9 | 0.4 |
Completeness [%] | 90.5 | |
Redundancy | 6.4 | 3.8 |
CC(1/2) | 0.982 | 0.344 |
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 |