7H8Q
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-11-20 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 31 |
Unit cell lengths | 87.590, 87.590, 85.759 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.860 - 1.420 |
R-factor | 0.18634 |
Rwork | 0.185 |
R-free | 0.21697 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.506 |
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] | 75.860 | 1.440 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.075 | 2.521 |
Rmeas | 0.079 | 2.732 |
Rpim | 0.024 | 1.041 |
Total number of observations | 1348876 | 45714 |
Number of reflections | 138858 | 6760 |
<I/σ(I)> | 11.6 | 0.2 |
Completeness [%] | 99.9 | |
Redundancy | 9.7 | 6.8 |
CC(1/2) | 0.999 | 0.336 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293.15 | 0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad |