7H3P
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 Z100643660 (A71EV2A-x0451)
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 | 2023-10-12 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.94055 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.490, 56.580, 32.460 |
Unit cell angles | 90.00, 94.52, 90.00 |
Refinement procedure
Resolution | 47.300 - 1.500 |
R-factor | 0.23205 |
Rwork | 0.229 |
R-free | 0.28223 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.475 |
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] | 47.300 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.066 | 1.262 |
Rmeas | 0.071 | 1.362 |
Rpim | 0.027 | 0.509 |
Total number of observations | 172445 | 13149 |
Number of reflections | 24945 | 1880 |
<I/σ(I)> | 15.6 | 1.4 |
Completeness [%] | 99.4 | |
Redundancy | 6.9 | 7 |
CC(1/2) | 0.999 | 0.651 |
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 |