7LMF
SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2020-11-22 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.978 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.535, 53.697, 114.746 |
Unit cell angles | 90.00, 100.80, 90.00 |
Refinement procedure
Resolution | 43.750 - 2.200 |
R-factor | 0.1892 |
Rwork | 0.186 |
R-free | 0.25390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wqf |
RMSD bond length | 0.007 |
RMSD bond angle | 0.907 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.750 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.130 | 0.790 |
Rmeas | 0.140 | 0.860 |
Rpim | 0.050 | 0.320 |
Number of reflections | 27231 | 2691 |
<I/σ(I)> | 14.1 | 33.4 |
Completeness [%] | 99.5 | |
Redundancy | 7.5 | |
CC(1/2) | 0.990 | 0.790 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 289.15 | 0.2 M Ammonium sulfate, 0.1 M HEPES pH 7.5, 25% w/v Polyethylene glycol 3,350 |