9BQL
Structure of the SARS-CoV-2 main protease in complex with inhibitor VB-A-32
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 | 2021-09-23 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.54301 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 53.732, 80.798, 85.361 |
| Unit cell angles | 90.00, 97.16, 90.00 |
Refinement procedure
| Resolution | 22.070 - 1.800 |
| R-factor | 0.2512 |
| Rwork | 0.250 |
| R-free | 0.27410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.252 |
| 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] | 22.070 | 1.864 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 32977 | 3303 |
| <I/σ(I)> | 6.79 | |
| Completeness [%] | 98.0 | |
| Redundancy | 1.19 | |
| CC(1/2) | 0.907 | 0.686 |
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 |
