8TPD
Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2023-02-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97919 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.109, 52.639, 44.528 |
Unit cell angles | 90.00, 102.46, 90.00 |
Refinement procedure
Resolution | 43.480 - 1.680 |
R-factor | 0.1795 |
Rwork | 0.177 |
R-free | 0.22550 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.034 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.650 |
High resolution limit [Å] | 1.500 | 4.070 | 1.620 |
Rmerge | 0.178 | 0.040 | 3.320 |
Rmeas | 0.203 | 0.045 | 4.100 |
Rpim | 0.094 | 0.020 | 2.349 |
Total number of observations | 156729 | ||
Number of reflections | 36365 | 2107 | 1622 |
<I/σ(I)> | 3.8 | ||
Completeness [%] | 88.9 | 100 | 78.9 |
Redundancy | 4.3 | 4.9 | 2.8 |
CC(1/2) | 0.986 | 0.990 | 0.093 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | PEG 3350, 0.2M Sodium thiocyanate |