8U9V
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI101
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-11-23 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.557, 82.368, 89.528 |
Unit cell angles | 90.00, 96.73, 90.00 |
Refinement procedure
Resolution | 24.280 - 1.650 |
R-factor | 0.2241 |
Rwork | 0.223 |
R-free | 0.24870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.057 |
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] | 24.280 | 1.709 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.082 | 0.950 |
Rmeas | 0.090 | 1.000 |
Rpim | 0.036 | 0.524 |
Number of reflections | 44018 | 4322 |
<I/σ(I)> | 10.16 | 1.53 |
Completeness [%] | 98.3 | 96.23 |
Redundancy | 5 | |
CC(1/2) | 0.998 | 0.947 |
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 |