7H71
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1416571195 (CHIKV_MacB-x0441)
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 | 2023-10-07 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 31 |
Unit cell lengths | 87.273, 87.273, 85.686 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.580 - 1.320 |
R-factor | 0.18003 |
Rwork | 0.179 |
R-free | 0.20199 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.715 |
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] | 85.700 | 1.340 |
High resolution limit [Å] | 1.320 | 1.320 |
Rmerge | 0.057 | 1.562 |
Rmeas | 0.061 | 1.833 |
Rpim | 0.019 | 0.919 |
Total number of observations | 1506313 | 28954 |
Number of reflections | 170606 | 7907 |
<I/σ(I)> | 16.3 | 0.3 |
Completeness [%] | 99.5 | |
Redundancy | 8.8 | 3.7 |
CC(1/2) | 0.998 | 0.305 |
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 |