6LU7
The crystal structure of COVID-19 main protease in complex with an inhibitor N3
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 | 2020-01-12 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.07180 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.931, 79.477, 51.803 |
| Unit cell angles | 90.00, 114.55, 90.00 |
Refinement procedure
| Resolution | 27.810 - 2.160 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2hob |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.290 | 2.220 |
| High resolution limit [Å] | 2.160 | 2.160 |
| Rmerge | 0.189 | 1.472 |
| Number of reflections | 19455 | 1431 |
| <I/σ(I)> | 6.3 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.6 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6 | 293 | 2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
