6W0T
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 | CCD |
| Collection date | 2018-03-02 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.774, 87.774, 83.105 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 76.010 - 1.950 |
| R-factor | 0.2298 |
| Rwork | 0.228 |
| R-free | 0.25750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vuq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.142 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.280 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.061 | 0.514 |
| Number of reflections | 52180 | 3570 |
| <I/σ(I)> | 14.2 | |
| Completeness [%] | 98.6 | |
| Redundancy | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 21-24% PEG 400, 0.1 M sodium citrate pH5.6, 10% isopropanol |
