8STZ
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2022-03-12 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.720, 81.278, 89.718 |
Unit cell angles | 90.00, 96.55, 90.00 |
Refinement procedure
Resolution | 24.540 - 1.850 |
R-factor | 0.2033 |
Rwork | 0.202 |
R-free | 0.22900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jyp |
RMSD bond length | 0.008 |
RMSD bond angle | 1.053 |
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] | 24.540 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 31450 | 1950 |
<I/σ(I)> | 13.9 | |
Completeness [%] | 99.8 | |
Redundancy | 8.2 | |
CC(1/2) | 0.999 | 0.774 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.2 M Ammonium phosphate dibasic, 17% w/v PEG3350, pH 8.0 |