7S73
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-007 HF |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-04-26 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 54.614, 80.929, 87.382 |
Unit cell angles | 90.00, 97.15, 90.00 |
Refinement procedure
Resolution | 23.880 - 1.850 |
R-factor | 0.2073 |
Rwork | 0.206 |
R-free | 0.23810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jpy |
RMSD bond length | 0.012 |
RMSD bond angle | 2.027 |
Data reduction software | PROTEUM PLUS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 24.380 | 1.890 |
High resolution limit [Å] | 1.850 | 1.850 |
Number of reflections | 32096 | 1974 |
<I/σ(I)> | 18.4 | |
Completeness [%] | 99.6 | |
Redundancy | 9.4 | |
CC(1/2) | 0.999 | 0.952 |
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 |