7H4F
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 Z1618027593 (A71EV2A-x0812)
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) | 0.94055 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 85.611, 57.009, 32.184 |
Unit cell angles | 90.00, 95.07, 90.00 |
Refinement procedure
Resolution | 47.390 - 1.490 |
R-factor | 0.31856 |
Rwork | 0.315 |
R-free | 0.38668 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.299 |
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] | 47.400 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Rmerge | 0.191 | 3.237 |
Rmeas | 0.206 | 3.493 |
Rpim | 0.077 | 1.300 |
Total number of observations | 172014 | 8401 |
Number of reflections | 24997 | 1201 |
<I/σ(I)> | 4 | 0.2 |
Completeness [%] | 99.2 | |
Redundancy | 6.9 | 7 |
CC(1/2) | 0.996 | 0.514 |
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 |