8TPB
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 | 2022-07-30 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97919 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.857, 53.597, 114.959 |
Unit cell angles | 90.00, 100.21, 90.00 |
Refinement procedure
Resolution | 43.842 - 1.880 |
R-factor | 0.1999 |
Rwork | 0.198 |
R-free | 0.24760 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.055 |
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 | 1.720 |
High resolution limit [Å] | 1.630 | 4.420 | 1.690 |
Rmerge | 0.109 | 0.029 | 4.457 |
Rmeas | 0.123 | 0.032 | 5.739 |
Rpim | 0.057 | 0.015 | 3.553 |
Number of reflections | 52904 | 3434 | 830 |
<I/σ(I)> | 5.4 | ||
Completeness [%] | 79.4 | 99.3 | 24.6 |
Redundancy | 4.2 | 4.8 | 1.5 |
CC(1/2) | 1.000 | 0.998 | 0.055 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 25% PEG 3350, 0.1M Hepes PH 7.5 |