7H3Q
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 Z104924088 (A71EV2A-x0469)
This is a non-PDB format compatible entry.
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 | 2023-10-11 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.94055 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 86.540, 56.332, 32.419 |
Unit cell angles | 90.00, 95.39, 90.00 |
Refinement procedure
Resolution | 47.150 - 1.050 |
R-factor | 0.17564 |
Rwork | 0.175 |
R-free | 0.19458 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.768 |
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] | 47.170 | 1.070 |
High resolution limit [Å] | 1.050 | 1.050 |
Rmerge | 0.087 | 2.934 |
Rmeas | 0.095 | 3.392 |
Rpim | 0.037 | 1.681 |
Total number of observations | 410183 | 5414 |
Number of reflections | 65344 | 1464 |
<I/σ(I)> | 11.4 | 0.3 |
Completeness [%] | 90.6 | |
Redundancy | 6.3 | 3.7 |
CC(1/2) | 0.998 | 0.280 |
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 |