6W8Q
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 | 2019-06-27 |
Detector | DECTRIS PILATUS 200K |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 |
Unit cell lengths | 87.380, 87.380, 83.333 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.870 - 2.340 |
R-factor | 0.2212 |
Rwork | 0.219 |
R-free | 0.26930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6uvw |
RMSD bond length | 0.003 |
RMSD bond angle | 1.233 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 75.680 | 2.405 |
High resolution limit [Å] | 2.340 | 2.340 |
Rmerge | 0.086 | 0.572 |
Number of reflections | 29893 | 2085 |
<I/σ(I)> | 11.7 | |
Completeness [%] | 100.0 | |
Redundancy | 4.1 |
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 |