7SH9
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI86
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-04-08 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 54.381, 82.783, 85.479 |
Unit cell angles | 90.00, 96.96, 90.00 |
Refinement procedure
Resolution | 24.570 - 1.850 |
R-factor | 0.2276 |
Rwork | 0.226 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.172 |
Data reduction software | PROTEUM PLUS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.570 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 32008 | 1963 |
<I/σ(I)> | 8.9 | |
Completeness [%] | 99.6 | |
Redundancy | 6.3 | |
CC(1/2) | 0.997 | 0.598 |
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 |