7H4A
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 Z285782452 (A71EV2A-x0691)
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 | 86.150, 56.360, 32.290 |
Unit cell angles | 90.00, 94.57, 90.00 |
Refinement procedure
Resolution | 42.970 - 1.430 |
R-factor | 0.26413 |
Rwork | 0.263 |
R-free | 0.28846 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.681 |
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] | 42.940 | 1.470 |
High resolution limit [Å] | 1.430 | 1.430 |
Rmerge | 0.109 | 5.584 |
Rmeas | 0.118 | 6.058 |
Rpim | 0.046 | 2.315 |
Total number of observations | 186917 | 14191 |
Number of reflections | 28121 | 2066 |
<I/σ(I)> | 8.4 | 0.4 |
Completeness [%] | 98.7 | |
Redundancy | 6.6 | 6.9 |
CC(1/2) | 0.998 | 0.466 |
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 |