7JU7
The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-08-12 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9791 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.591, 81.299, 51.859 |
Unit cell angles | 90.00, 114.62, 90.00 |
Refinement procedure
Resolution | 43.500 - 1.600 |
R-factor | 0.1698 |
Rwork | 0.169 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jfq |
RMSD bond length | 0.016 |
RMSD bond angle | 1.429 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.500 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.084 | 0.877 |
Rmeas | 0.098 | 1.111 |
Rpim | 0.050 | 0.672 |
Number of reflections | 48121 | 2341 |
<I/σ(I)> | 26.3 | 1.1 |
Completeness [%] | 98.5 | 95.4 |
Redundancy | 3.5 | 2.3 |
CC(1/2) | 0.999 | 0.354 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 296 | 0.2 M NaCl, 0.1 M MES, 20% (w/v) PEG 6000 |