9BQQ
Structure of the SARS-CoV-2 main protease in complex with inhibitor R81
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2021-10-02 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.567, 83.132, 85.683 |
| Unit cell angles | 90.00, 97.01, 90.00 |
Refinement procedure
| Resolution | 24.670 - 2.000 |
| R-factor | 0.2224 |
| Rwork | 0.221 |
| R-free | 0.25410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.017 |
| 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] | 24.670 | 2.071 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.113 | 0.708 |
| Rmeas | 0.121 | 0.773 |
| Rpim | 0.041 | 0.305 |
| Number of reflections | 25650 | 2547 |
| <I/σ(I)> | 10.68 | 1.99 |
| Completeness [%] | 99.0 | |
| Redundancy | 7.9 | |
| CC(1/2) | 0.997 | 0.927 |
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 |
