7S70
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34
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) | 1.03320 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 55.120, 80.278, 85.286 |
Unit cell angles | 90.00, 97.89, 90.00 |
Refinement procedure
Resolution | 49.030 - 2.600 |
R-factor | 0.2524 |
Rwork | 0.249 |
R-free | 0.32240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.338 |
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] | 58.190 | 2.720 |
High resolution limit [Å] | 2.600 | 2.600 |
Number of reflections | 11382 | 1375 |
<I/σ(I)> | 4.6 | |
Completeness [%] | 99.9 | |
Redundancy | 4.8 | |
CC(1/2) | 0.985 | 0.789 |
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 |