7H3B
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 Z54615640 (A71EV2A-x0354)
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) | 0.94055 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.149, 56.216, 32.396 |
Unit cell angles | 90.00, 95.34, 90.00 |
Refinement procedure
Resolution | 47.020 - 1.090 |
R-factor | 0.18195 |
Rwork | 0.181 |
R-free | 0.19518 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.973 |
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] | 47.020 | 1.110 |
High resolution limit [Å] | 1.090 | 1.090 |
Rmerge | 0.116 | 3.720 |
Rmeas | 0.125 | 4.051 |
Rpim | 0.047 | 1.577 |
Total number of observations | 397668 | 8118 |
Number of reflections | 56084 | 1330 |
<I/σ(I)> | 13.7 | 1 |
Completeness [%] | 87.7 | |
Redundancy | 7.1 | 6.1 |
CC(1/2) | 0.998 | 0.249 |
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 |