6W91
Co-crystal structures of CHIKV nsP3 macrodomain with pyrimidone fragments
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU R-AXIS IV |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-19 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 |
| Unit cell lengths | 87.030, 87.030, 83.845 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.550 - 2.210 |
| R-factor | 0.2153 |
| Rwork | 0.212 |
| R-free | 0.27120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6vuq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.395 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.380 | 2.268 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.070 | 0.510 |
| Number of reflections | 35519 | 2426 |
| <I/σ(I)> | 17.4 | |
| Completeness [%] | 99.7 | |
| Redundancy | 1.9 |
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 |
