9BSG
Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-C-20
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 | 2022-05-08 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 51.642, 81.338, 90.231 |
| Unit cell angles | 90.00, 96.60, 90.00 |
Refinement procedure
| Resolution | 24.290 - 1.750 |
| R-factor | 0.2306 |
| Rwork | 0.229 |
| R-free | 0.25420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.071 |
| 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] | 24.290 | 1.813 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.064 | 0.400 |
| Rmeas | 0.067 | 0.465 |
| Rpim | 0.020 | 0.229 |
| Number of reflections | 35481 | 3419 |
| <I/σ(I)> | 18.88 | 3.14 |
| Completeness [%] | 94.2 | |
| Redundancy | 9 | |
| CC(1/2) | 0.999 | 0.935 |
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 |
