9BTF
Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-B-77
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 | 2021-01-24 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 50.964, 79.510, 88.888 |
| Unit cell angles | 90.00, 96.98, 90.00 |
Refinement procedure
| Resolution | 23.970 - 1.800 |
| R-factor | 0.1989 |
| Rwork | 0.198 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.234 |
| 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] | 23.970 | 1.864 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.116 | 1.222 |
| Rmeas | 0.121 | |
| Rpim | 0.036 | 0.466 |
| Number of reflections | 32492 | 3241 |
| <I/σ(I)> | 16.46 | 2.68 |
| Completeness [%] | 99.1 | |
| Redundancy | 11.4 | |
| CC(1/2) | 0.998 | 0.790 |
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 |
