7LKW
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-28 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.984, 98.493, 58.514 |
Unit cell angles | 90.00, 107.65, 90.00 |
Refinement procedure
Resolution | 45.720 - 1.700 |
R-factor | 0.1881 |
Rwork | 0.186 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.520 | 48.520 | 1.730 |
High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
Rmerge | 0.039 | 0.017 | 0.669 |
Total number of observations | 220799 | 1563 | 12055 |
Number of reflections | 64912 | 461 | 3453 |
<I/σ(I)> | 15 | 50.8 | 2 |
Completeness [%] | 99.5 | 98.8 | 100 |
Redundancy | 3.4 | 3.4 | 3.5 |
CC(1/2) | 0.999 | 0.999 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG3350, 100 mM Bis-Tris, 100 mM ammonium phosphate dibasic, 5% v/v 2-propanol |