8U9H
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI64
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-002 |
Temperature [K] | 120 |
Detector technology | PIXEL |
Collection date | 2021-10-27 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54301 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 51.867, 80.989, 90.111 |
Unit cell angles | 90.00, 96.76, 90.00 |
Refinement procedure
Resolution | 24.590 - 1.700 |
R-factor | 0.2089 |
Rwork | 0.208 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.204 |
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] | 24.590 | 1.761 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.069 | 1.349 |
Rmeas | 0.074 | |
Rpim | 0.027 | 0.765 |
Number of reflections | 37723 | 3618 |
<I/σ(I)> | 13.77 | 1.2 |
Completeness [%] | 91.5 | |
Redundancy | 2 | |
CC(1/2) | 0.999 | 0.520 |
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 |