7DAT
The crystal structure of COVID-19 main protease treated by AF
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-06-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.86 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.279, 53.985, 44.678 |
| Unit cell angles | 90.00, 101.85, 90.00 |
Refinement procedure
| Resolution | 31.450 - 2.750 |
| R-factor | 0.1957 |
| Rwork | 0.194 |
| R-free | 0.22830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.049 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (2.2.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.094 | 0.154 |
| Number of reflections | 6797 | 823 |
| <I/σ(I)> | 14 | 7 |
| Completeness [%] | 96.4 | |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 200mM KF and 15% PEG 3350 |
