9AT6
Crystal structure of SARS-CoV-2 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-10-05 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.237, 98.287, 58.911 |
Unit cell angles | 90.00, 107.89, 90.00 |
Refinement procedure
Resolution | 49.140 - 1.400 |
R-factor | 0.146 |
Rwork | 0.145 |
R-free | 0.16960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.959 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.140 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.048 | 0.983 |
Rmeas | 0.051 | 1.075 |
Rpim | 0.019 | 0.429 |
Total number of observations | 808746 | 35314 |
Number of reflections | 116866 | 5729 |
<I/σ(I)> | 16.5 | 1.8 |
Completeness [%] | 99.6 | |
Redundancy | 6.9 | 6.2 |
CC(1/2) | 1.000 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.0, 20 mM sodium potassium phosphate |