6XOA
The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-19 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 |
Unit cell lengths | 62.914, 67.850, 77.886 |
Unit cell angles | 77.93, 89.55, 72.90 |
Refinement procedure
Resolution | 45.750 - 2.100 |
R-factor | 0.2076 |
Rwork | 0.205 |
R-free | 0.25090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb7 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.461 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.800 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.088 | 0.565 |
Rmeas | 0.118 | 0.764 |
Rpim | 0.078 | 0.511 |
Number of reflections | 62329 | 2830 |
<I/σ(I)> | 17.4 | 1.1 |
Completeness [%] | 90.2 | 81.8 |
Redundancy | 2.1 | 2 |
CC(1/2) | 0.981 | 0.609 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 289 | 0.02 M sodium/potassium phosphate, 20% w/v PEG 3350 |