7C8U
The crystal structure of COVID-19 main protease in complex with GC376
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-16 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97949 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.303, 53.874, 45.233 |
| Unit cell angles | 90.00, 101.58, 90.00 |
Refinement procedure
| Resolution | 44.352 - 2.350 |
| Rwork | 0.211 |
| R-free | 0.27280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1q2w |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.247 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.570 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.065 | 0.347 |
| Rmeas | 0.065 | 0.418 |
| Rpim | 0.036 | 0.230 |
| Number of reflections | 11269 | 1109 |
| <I/σ(I)> | 9.7 | |
| Completeness [%] | 99.2 | |
| Redundancy | 3 | |
| CC(1/2) | 0.998 | 0.889 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.2M Lithium chloride, 0.1M Hepes pH 7, 20% w/v PEG 6000 |
