6XR3
X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 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 | 2020-07-07 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.182, 82.698, 54.444 |
Unit cell angles | 90.00, 116.99, 90.00 |
Refinement procedure
Resolution | 18.080 - 1.450 |
R-factor | 0.1448 |
Rwork | 0.143 |
R-free | 0.18740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wnp |
RMSD bond length | 0.009 |
RMSD bond angle | 0.983 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.502 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.063 | 0.576 |
Rmeas | 0.074 | 0.666 |
Rpim | 0.039 | 0.335 |
Total number of observations | 238166 | |
Number of reflections | 63149 | 24613 |
<I/σ(I)> | 19.17 | 3.25 |
Completeness [%] | 94.0 | 93.42 |
Redundancy | 3.8 | 3.9 |
CC(1/2) | 0.996 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2.7 mM DTT, 0.7% MPD, 33 mM MES pH 6.0, 80 mM KCl, 15% PEG 10,000, 17 mM HEPES pH 7.5 |