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 |