9BSF
Structure of the SARS-CoV-2 main protease in complex with inhibitor SR-A-171
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 | 2022-05-06 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.644, 81.306, 89.718 |
| Unit cell angles | 90.00, 96.80, 90.00 |
Refinement procedure
| Resolution | 24.470 - 1.750 |
| R-factor | 0.2076 |
| Rwork | 0.206 |
| R-free | 0.23820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.018 |
| 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] | 24.470 | 1.813 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.068 | 0.910 |
| Rmeas | 0.072 | 1.000 |
| Rpim | 0.023 | 0.425 |
| Number of reflections | 37098 | 3673 |
| <I/σ(I)> | 16.58 | 1.54 |
| Completeness [%] | 96.4 | |
| Redundancy | 8.7 | |
| CC(1/2) | 0.999 | 0.895 |
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 |
