7RC0
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20
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 | 2020-07-01 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.197, 82.430, 54.283 |
Unit cell angles | 90.00, 117.21, 90.00 |
Refinement procedure
Resolution | 26.700 - 1.650 |
R-factor | 0.128 |
Rwork | 0.126 |
R-free | 0.17410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7rbz |
RMSD bond length | 0.016 |
RMSD bond angle | 1.831 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (7RBZ) |
Refinement software | PHENIX (7RBZ) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 26.700 | 1.705 |
High resolution limit [Å] | 1.646 | 1.646 |
Rmerge | 0.073 | 0.730 |
Rmeas | 0.082 | 0.819 |
Rpim | 0.037 | 0.368 |
Number of reflections | 45865 | 4440 |
<I/σ(I)> | 17.86 | 2.15 |
Completeness [%] | 99.5 | 96.86 |
Redundancy | 4.8 | 4.8 |
CC(1/2) | 0.998 | 0.777 |
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 inhibitor |