7H4G
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 Z239127534 (A71EV2A-x0831)
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 | 85.345, 57.746, 32.541 |
Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
Resolution | 47.820 - 1.720 |
R-factor | 0.21036 |
Rwork | 0.207 |
R-free | 0.27238 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.508 |
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] | 47.820 | 1.750 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.201 | 3.878 |
Rmeas | 0.218 | 4.208 |
Rpim | 0.083 | 1.612 |
Total number of observations | 112858 | 5134 |
Number of reflections | 16515 | 771 |
<I/σ(I)> | 4.6 | 0.2 |
Completeness [%] | 98.2 | |
Redundancy | 6.8 | 6.7 |
CC(1/2) | 0.994 | 0.140 |
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 |