7LKU
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a)
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 | 54.911, 98.388, 58.186 |
| Unit cell angles | 90.00, 107.39, 90.00 |
Refinement procedure
| Resolution | 31.660 - 1.650 |
| R-factor | 0.1791 |
| Rwork | 0.177 |
| R-free | 0.21070 |
| 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] | 49.190 | 49.190 | 1.680 |
| High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
| Rmerge | 0.054 | 0.053 | 0.553 |
| Total number of observations | 246165 | 1586 | 12480 |
| Number of reflections | 70811 | 456 | 3534 |
| <I/σ(I)> | 9.8 | 25.4 | 1.9 |
| Completeness [%] | 99.9 | 99.5 | 100 |
| Redundancy | 3.5 | 3.5 | 3.5 |
| CC(1/2) | 0.998 | 0.994 | 0.883 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 20% w/v PEG4000, 100 mM Tris |
