9CF9
SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC787
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-01-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.789, 54.050, 114.868 |
| Unit cell angles | 90.00, 100.49, 90.00 |
Refinement procedure
| Resolution | 38.710 - 2.000 |
| R-factor | 0.2152 |
| Rwork | 0.212 |
| R-free | 0.26610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.385 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.050 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rpim | 0.032 | 0.400 |
| Number of reflections | 36272 | 8693 |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 98.5 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM sodium potassium tartrate, 10% PEG 3350 |
