7H4S
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 Z1415893881 (A71EV2A-x1084)
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 | 85.898, 56.566, 32.427 |
Unit cell angles | 90.00, 95.26, 90.00 |
Refinement procedure
Resolution | 42.800 - 1.130 |
R-factor | 0.171 |
Rwork | 0.170 |
R-free | 0.18822 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.795 |
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] | 42.770 | 1.190 |
High resolution limit [Å] | 1.130 | 1.130 |
Rmerge | 0.084 | 1.586 |
Rmeas | 0.091 | 1.752 |
Rpim | 0.035 | 0.729 |
Total number of observations | 383537 | 42705 |
Number of reflections | 57090 | 7753 |
<I/σ(I)> | 10 | 0.9 |
Completeness [%] | 98.5 | |
Redundancy | 6.7 | 5.5 |
CC(1/2) | 0.998 | 0.518 |
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 |