8U9T
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI97
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-07-10 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.903, 80.757, 90.320 |
Unit cell angles | 90.00, 96.86, 90.00 |
Refinement procedure
Resolution | 29.290 - 1.650 |
R-factor | 0.2056 |
Rwork | 0.204 |
R-free | 0.23590 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.269 |
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] | 29.290 | 1.709 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.064 | 0.789 |
Rmeas | 0.068 | 0.900 |
Rpim | 0.024 | 0.423 |
Number of reflections | 40936 | 3574 |
<I/σ(I)> | 14.83 | 2.1 |
Completeness [%] | 90.9 | |
Redundancy | 2 | |
CC(1/2) | 0.999 | 0.989 |
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 |