7H8G
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185)
This is a non-PDB format compatible entry.
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 | 2023-11-19 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97626 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.112, 87.112, 85.098 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.520 - 1.370 |
| R-factor | 0.17934 |
| Rwork | 0.178 |
| R-free | 0.20901 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.670 |
| 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] | 56.450 | 1.390 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.058 | 1.655 |
| Rmeas | 0.061 | 1.888 |
| Rpim | 0.019 | 0.891 |
| Total number of observations | 1346130 | 20865 |
| Number of reflections | 145930 | 5042 |
| <I/σ(I)> | 18.2 | 0.5 |
| Completeness [%] | 96.0 | |
| Redundancy | 9.2 | 4.1 |
| CC(1/2) | 0.999 | 0.317 |
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 |
