6XBG
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAW246
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 | 2020-05-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.987 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.367, 98.854, 59.215 |
Unit cell angles | 90.00, 108.23, 90.00 |
Refinement procedure
Resolution | 37.150 - 1.450 |
R-factor | 0.1826 |
Rwork | 0.181 |
R-free | 0.20570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7BRR |
RMSD bond length | 0.014 |
RMSD bond angle | 1.832 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.480 |
High resolution limit [Å] | 1.450 | 3.940 | 1.450 |
Rmerge | 0.086 | 0.045 | 1.063 |
Rmeas | 0.099 | 0.051 | 1.232 |
Rpim | 0.049 | 0.025 | 0.615 |
Total number of observations | 410949 | ||
Number of reflections | 105029 | 5344 | 5283 |
<I/σ(I)> | 9.5 | ||
Completeness [%] | 98.7 | 98.6 | 98.8 |
Redundancy | 3.9 | 4 | 3.7 |
CC(1/2) | 0.996 | 0.142 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 298 | 20% PEG3000, 0.1 M sodium citrate, pH 5.6 |