7H99
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104475374 (CHIKV_MacB-x1406)
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 | 2023-11-21 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92124 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.538, 87.538, 85.717 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.850 - 1.430 |
| R-factor | 0.18207 |
| Rwork | 0.181 |
| R-free | 0.21040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.565 |
| 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] | 56.790 | 1.450 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.067 | 2.496 |
| Rmeas | 0.070 | 2.700 |
| Rpim | 0.022 | 1.010 |
| Total number of observations | 1331356 | 46199 |
| Number of reflections | 135788 | 6664 |
| <I/σ(I)> | 14.6 | 0.3 |
| Completeness [%] | 99.9 | |
| Redundancy | 9.8 | 6.9 |
| CC(1/2) | 0.999 | 0.330 |
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 |
