7UUB
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12
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 | 2020-11-01 |
Detector | RIGAKU |
Wavelength(s) | 1.54180 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.920, 81.180, 90.086 |
Unit cell angles | 90.00, 96.30, 90.00 |
Refinement procedure
Resolution | 47.000 - 1.630 |
R-factor | 0.212 |
Rwork | 0.211 |
R-free | 0.22970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.000 | 1.660 |
High resolution limit [Å] | 1.630 | 1.630 |
Number of reflections | 44271 | 2077 |
<I/σ(I)> | 12.5 | |
Completeness [%] | 95.8 | |
Redundancy | 5.9 | |
CC(1/2) | 0.996 | 0.703 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Bis-tris, pH6.5, 16% w/v PEG10k |