6Y84
SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-24 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.812, 52.949, 44.631 |
| Unit cell angles | 90.00, 103.16, 90.00 |
Refinement procedure
| Resolution | 54.930 - 1.390 |
| R-factor | 0.179 |
| Rwork | 0.178 |
| R-free | 0.20000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.980 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.930 | 54.930 | 1.410 |
| High resolution limit [Å] | 1.390 | 7.610 | 1.390 |
| Rmerge | 0.059 | 0.022 | 0.929 |
| Rmeas | 0.069 | 0.025 | 1.141 |
| Rpim | 0.034 | 0.012 | 0.650 |
| Total number of observations | 179937 | 1425 | 4394 |
| Number of reflections | 50348 | 339 | 2074 |
| <I/σ(I)> | 9.7 | 32.5 | 0.8 |
| Completeness [%] | 97.5 | 99.8 | 80.7 |
| Redundancy | 3.6 | 4.2 | 2.1 |
| CC(1/2) | 0.997 | 0.999 | 0.481 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 15% PEG 4000, 5% DMSO, 0.1M MES pH 6.5. 0.15 microlitre protein + 0.3 microlitre reservoir + 0.05 microlitre seed stock |
