6WNP
X-ray Structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-04-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.549, 81.086, 54.669 |
Unit cell angles | 90.00, 116.98, 90.00 |
Refinement procedure
Resolution | 25.810 - 1.443 |
R-factor | 0.1812 |
Rwork | 0.181 |
R-free | 0.19590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6w63 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.230 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.823 | 1.494 |
High resolution limit [Å] | 1.440 | 1.443 |
Rmerge | 0.064 | 0.534 |
Rmeas | 0.073 | 0.604 |
Rpim | 0.034 | 0.278 |
Number of reflections | 67447 | 6435 |
<I/σ(I)> | 19.85 | 2.64 |
Completeness [%] | 99.0 | 95.43 |
Redundancy | 4.6 | 4.4 |
CC(1/2) | 0.997 | 0.926 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 278 | 2.67 mM DTT, 0.33% MPD, 16.7 mM MES pH 6.0, 26.7 mM KCl, 5% PEG-10,000, 16.7 mM HEPES pH 7.5, 0.67% DMSO and 200 uM Boceprevir |