8TPE
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-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.743, 54.064, 115.330 |
Unit cell angles | 90.00, 101.00, 90.00 |
Refinement procedure
Resolution | 38.434 - 1.610 |
R-factor | 0.2071 |
Rwork | 0.206 |
R-free | 0.24090 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.884 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.14_3260: ???)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.620 |
High resolution limit [Å] | 1.590 | 4.320 | 1.590 |
Rmerge | 0.221 | 0.085 | 2.525 |
Rmeas | 0.234 | 0.090 | 2.909 |
Rpim | 0.076 | 0.028 | 1.411 |
Total number of observations | 613614 | ||
Number of reflections | 71237 | 3735 | 3211 |
<I/σ(I)> | 3.5 | ||
Completeness [%] | 98.3 | 98.9 | 91.1 |
Redundancy | 8.6 | 10.2 | 3.4 |
CC(1/2) | 1.000 | 0.996 | 0.238 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295.15 | 20% PEG 6000, 200mM NaCl, 100mM Hepes/NaOH pH 7 |