9BR1
Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-70
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 | 2021-10-28 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 54.323, 81.497, 86.091 |
| Unit cell angles | 90.00, 96.98, 90.00 |
Refinement procedure
| Resolution | 24.260 - 1.900 |
| R-factor | 0.2246 |
| Rwork | 0.223 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.278 |
| 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] | 24.260 | 1.968 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.087 | 0.772 |
| Rmeas | 0.093 | 0.864 |
| Rpim | 0.033 | 0.382 |
| Number of reflections | 29340 | 2943 |
| <I/σ(I)> | 11.52 | 1.22 |
| Completeness [%] | 98.9 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.998 | 0.905 |
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 |
