7H7U
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997)
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) | 0.97625 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.331, 87.331, 85.368 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 75.630 - 1.400 |
| R-factor | 0.18682 |
| Rwork | 0.185 |
| R-free | 0.21622 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.611 |
| 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] | 75.630 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.059 | 1.697 |
| Rmeas | 0.062 | 1.923 |
| Rpim | 0.019 | 0.888 |
| Total number of observations | 1329363 | 25897 |
| Number of reflections | 141112 | 5834 |
| <I/σ(I)> | 17.3 | 0.4 |
| Completeness [%] | 98.4 | |
| Redundancy | 9.4 | 4.4 |
| CC(1/2) | 0.997 | 0.312 |
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 |
