7RC1
X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2020-07-01 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 0.97857 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 106.726, 84.471, 53.495 |
Unit cell angles | 90.00, 105.06, 90.00 |
Refinement procedure
Resolution | 31.820 - 1.630 |
R-factor | 0.1916 |
Rwork | 0.191 |
R-free | 0.22170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3v3m |
RMSD bond length | 0.006 |
RMSD bond angle | 0.768 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.820 | 1.688 |
High resolution limit [Å] | 1.630 | 1.630 |
Rmerge | 0.058 | 0.550 |
Rmeas | 0.063 | 0.605 |
Rpim | 0.024 | 0.245 |
Number of reflections | 56039 | 4949 |
<I/σ(I)> | 23.62 | 2 |
Completeness [%] | 97.7 | 85.93 |
Redundancy | 7.2 | 5 |
CC(1/2) | 0.998 | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 15% PEG 20,000, 0.05M MES 6.0, 1% MPD, 50mM KCl, VAPOR DIFFUSION, temperature 298K |