7H6K
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281)
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 | 2023-10-05 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.92124 |
Spacegroup name | P 31 |
Unit cell lengths | 87.374, 87.374, 85.505 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 75.670 - 1.330 |
R-factor | 0.17795 |
Rwork | 0.177 |
R-free | 0.20054 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.677 |
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] | 85.510 | 1.350 |
High resolution limit [Å] | 1.330 | 1.330 |
Rmerge | 0.057 | 1.447 |
Rmeas | 0.060 | 1.693 |
Rpim | 0.019 | 0.856 |
Total number of observations | 1492808 | 30201 |
Number of reflections | 167465 | 8016 |
<I/σ(I)> | 16.5 | 0.4 |
Completeness [%] | 99.8 | |
Redundancy | 8.9 | 3.8 |
CC(1/2) | 0.999 | 0.351 |
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 |