8ULD
SARA CoV-2 3C-like protease in complex with GSK3487016A
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 | 2016-02-17 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 108.835, 81.918, 53.786 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 29.560 - 1.800 |
R-factor | 0.21676 |
Rwork | 0.215 |
R-free | 0.24419 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.162 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.700 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.046 | 0.683 |
Rmeas | 0.053 | 0.782 |
Rpim | 0.026 | 0.377 |
Number of reflections | 40329 | 6174 |
<I/σ(I)> | 13.6 | 2.1 |
Completeness [%] | 95.3 | 100 |
Redundancy | 4.1 | |
CC(1/2) | 0.999 | 0.822 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.4 | 295 | 0.1M MES pH6.4, 22% PEG400 |