7H7T
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z385370362 (CHIKV_MacB-x0969)
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 | 86.531, 86.531, 85.072 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.300 - 1.340 |
| R-factor | 0.17981 |
| Rwork | 0.178 |
| R-free | 0.20586 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.701 |
| 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] | 56.230 | 1.360 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Rmerge | 0.054 | 1.725 |
| Rmeas | 0.057 | 1.940 |
| Rpim | 0.018 | 0.864 |
| Total number of observations | 1348587 | 17137 |
| Number of reflections | 143518 | 3677 |
| <I/σ(I)> | 20.3 | 0.4 |
| Completeness [%] | 89.6 | |
| Redundancy | 9.4 | 4.7 |
| CC(1/2) | 1.000 | 0.337 |
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 |
