7H4T
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 Z276142580 (A71EV2A-x1105)
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 | 81.313, 59.015, 32.418 |
Unit cell angles | 90.00, 91.55, 90.00 |
Refinement procedure
Resolution | 47.760 - 1.690 |
R-factor | 0.20441 |
Rwork | 0.203 |
R-free | 0.23250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.507 |
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] | 47.720 | 1.720 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.131 | 2.334 |
Rmeas | 0.141 | 2.525 |
Rpim | 0.053 | 0.953 |
Total number of observations | 118646 | 5966 |
Number of reflections | 17110 | 875 |
<I/σ(I)> | 10.5 | 0.6 |
Completeness [%] | 99.4 | |
Redundancy | 6.9 | 6.8 |
CC(1/2) | 0.998 | 0.372 |
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 |