6YB7
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) | 0.91260 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.429, 52.798, 44.611 |
| Unit cell angles | 90.00, 103.03, 90.00 |
Refinement procedure
| Resolution | 54.770 - 1.250 |
| R-factor | 0.1436 |
| Rwork | 0.142 |
| R-free | 0.18030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.383 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 54.770 | 54.770 | 1.270 |
| High resolution limit [Å] | 1.250 | 6.730 | 1.250 |
| Rmerge | 0.104 | 0.044 | 1.414 |
| Rmeas | 0.109 | 0.046 | 1.683 |
| Rpim | 0.031 | 0.012 | 0.898 |
| Total number of observations | 638607 | 6714 | 3964 |
| Number of reflections | 66162 | 490 | 2059 |
| <I/σ(I)> | 9.3 | 33.8 | 0.3 |
| Completeness [%] | 94.2 | 99.9 | 57.4 |
| Redundancy | 9.7 | 13.7 | 1.9 |
| CC(1/2) | 0.999 | 0.999 | 0.787 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 5% PEG 4000, 5% DMSO, 0.1M MES pH 6.5. 0.15 microlitre protein + 0.3 microlitre reservoir + 0.05 microlitre seed stock |
