7UUE
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI85
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-04-28 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 54.622, 83.357, 85.864 |
Unit cell angles | 90.00, 96.86, 90.00 |
Refinement procedure
Resolution | 24.730 - 1.850 |
R-factor | 0.2064 |
Rwork | 0.205 |
R-free | 0.23180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.096 |
Data reduction software | PROTEUM PLUS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.730 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 31786 | 1870 |
<I/σ(I)> | 16.6 | |
Completeness [%] | 97.4 | |
Redundancy | 10.4 | |
CC(1/2) | 0.999 | 0.757 |
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 |