7RVZ
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI26
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-05-06 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99988 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.820, 80.950, 89.536 |
Unit cell angles | 90.00, 96.39, 90.00 |
Refinement procedure
Resolution | 43.450 - 1.900 |
R-factor | 0.1925 |
Rwork | 0.191 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.008 |
RMSD bond angle | 1.727 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.880 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 27791 | 1767 |
<I/σ(I)> | 8.7 | |
Completeness [%] | 96.1 | |
Redundancy | 6.4 | |
CC(1/2) | 0.997 | 0.674 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH8.0 |