7RVX
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 120 |
Detector technology | IMAGE PLATE |
Collection date | 2020-11-11 |
Detector | RIGAKU |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 56.060, 61.150, 63.760 |
Unit cell angles | 79.94, 68.33, 70.17 |
Refinement procedure
Resolution | 49.690 - 1.850 |
R-factor | 0.2368 |
Rwork | 0.235 |
R-free | 0.26510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.012 |
RMSD bond angle | 1.503 |
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] | 49.690 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 56252 | 3355 |
<I/σ(I)> | 7.6 | |
Completeness [%] | 89.1 | |
Redundancy | 3.8 | |
CC(1/2) | 0.994 | 0.757 |
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 |