7H95
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z239125320 (CHIKV_MacB-x1372)
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 | 2023-11-13 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.088, 87.088, 85.402 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.600 - 1.490 |
| R-factor | 0.20473 |
| Rwork | 0.203 |
| R-free | 0.24713 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.552 |
| 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] | 56.530 | 1.520 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.083 | 2.059 |
| Rmeas | 0.088 | 2.200 |
| Rpim | 0.028 | 0.763 |
| Total number of observations | 1203951 | 45649 |
| Number of reflections | 116069 | 5654 |
| <I/σ(I)> | 15.4 | 0.4 |
| Completeness [%] | 98.0 | |
| Redundancy | 10.4 | 8.1 |
| CC(1/2) | 0.990 | 0.363 |
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 |
