8FY6
SARS-CoV-2 main protease in complex with covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-06-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.0332 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.455, 63.276, 103.843 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.640 - 2.000 |
R-factor | 0.189 |
Rwork | 0.187 |
R-free | 0.22170 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7rfs |
RMSD bond length | 0.003 |
RMSD bond angle | 0.598 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHENIX (1.20.1_4487) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.640 | 41.650 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.232 | 0.092 | 1.076 |
Rmeas | 0.241 | 0.096 | 1.076 |
Rpim | 0.066 | 0.027 | 0.307 |
Number of reflections | 20994 | 2193 | 1996 |
<I/σ(I)> | 5.3 | 30.8 | 1 |
Completeness [%] | 93.8 | 97.2 | 97.8 |
Redundancy | 13.1 | ||
CC(1/2) | 0.997 | 0.995 | 0.627 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277.15 | 0.1M MIB pH 6.5, 13%(w/v) PEG 1500, 10% (v/v) MPD |