7DAU
The crystal structure of COVID-19 main protease treated by GA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.815, 53.771, 44.608 |
| Unit cell angles | 90.00, 102.01, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.720 |
| R-factor | 0.2011 |
| Rwork | 0.199 |
| R-free | 0.23750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.034 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (2.2.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.089 | 0.823 |
| Number of reflections | 28110 | 1397 |
| <I/σ(I)> | 33.8 | 2.2 |
| Completeness [%] | 99.8 | |
| Redundancy | 6.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 200mM KF and 15% PEG 3350 |
