9CEC
SARS-CoV-2 3CL Protease complexed with covalent inhibitor BC671
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 | 2021-05-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.738, 53.522, 45.939 |
| Unit cell angles | 90.00, 102.22, 90.00 |
Refinement procedure
| Resolution | 34.480 - 2.360 |
| R-factor | 0.2006 |
| Rwork | 0.194 |
| R-free | 0.25810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.272 |
| 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] | 34.480 | 2.450 |
| High resolution limit [Å] | 2.360 | 2.360 |
| Rpim | 0.049 | 0.450 |
| Number of reflections | 11119 | 1055 |
| <I/σ(I)> | 8.5 | 2.1 |
| Completeness [%] | 98.8 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100mM sodium potassium tartrate, 10% PEG 3350 |
