6W7H
Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.959, 87.959, 83.467 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.330 - 1.950 |
| R-factor | 0.211 |
| Rwork | 0.208 |
| R-free | 0.25340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vuq |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.415 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.520 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.056 | 0.547 |
| Number of reflections | 49164 | 3698 |
| <I/σ(I)> | 15.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 21-24% PEG 400, 0.1 M sodium citrate pH5.6, 10% isopropanol |
