9BSE
Structure of the SARS-CoV-2 main protease in complex with inhibitor YR-B-165
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 | 2022-04-03 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.636, 80.773, 89.275 |
| Unit cell angles | 90.00, 97.00, 90.00 |
Refinement procedure
| Resolution | 24.340 - 1.850 |
| R-factor | 0.217 |
| Rwork | 0.216 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.049 |
| 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] | 24.340 | 1.916 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.119 | 1.082 |
| Rmeas | 0.128 | |
| Rpim | 0.046 | 0.532 |
| Number of reflections | 31070 | 3118 |
| <I/σ(I)> | 8.79 | 1.08 |
| Completeness [%] | 99.1 | |
| Redundancy | 7 | |
| CC(1/2) | 0.997 | 0.728 |
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 |
