7HIA
Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182)
This is a non-PDB format compatible entry.
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 | 2024-05-21 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.92208 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.884, 87.884, 85.521 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.970 - 1.540 |
| R-factor | 0.1931 |
| Rwork | 0.192 |
| R-free | 0.21370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.880 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (23-JAN-2024)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.080 | 1.570 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Rmerge | 0.108 | 3.630 |
| Rmeas | 0.113 | 3.864 |
| Rpim | 0.035 | 1.309 |
| Total number of observations | 1134685 | 45690 |
| Number of reflections | 109152 | 5368 |
| <I/σ(I)> | 11.4 | 0.3 |
| Completeness [%] | 100.0 | |
| Redundancy | 10.4 | 8.5 |
| CC(1/2) | 0.996 | 0.280 |
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 |
