6W8Z
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 | 2019-08-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.676, 87.676, 83.851 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 75.930 - 1.900 |
| R-factor | 0.209 |
| Rwork | 0.207 |
| R-free | 0.25640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6uvq |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.608 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.940 | 1.949 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.063 | 0.579 |
| Number of reflections | 56820 | 3744 |
| <I/σ(I)> | 14.7 | |
| Completeness [%] | 99.3 | |
| Redundancy | 5.6 |
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 |
