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 |