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 |
