7LZY
Structure of SARS-CoV-2 3CL protease in complex with 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 | 2021-02-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.166, 53.234, 46.001 |
| Unit cell angles | 90.00, 102.55, 90.00 |
Refinement procedure
| Resolution | 39.390 - 1.850 |
| R-factor | 0.1782 |
| Rwork | 0.176 |
| R-free | 0.22290 |
| 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] | 48.030 | 48.030 | 1.890 |
| High resolution limit [Å] | 1.850 | 9.060 | 1.850 |
| Rmerge | 0.085 | 0.056 | 0.979 |
| Total number of observations | 158821 | 1410 | 9192 |
| Number of reflections | 23131 | 216 | 1376 |
| <I/σ(I)> | 11.4 | 30.2 | 1.9 |
| Completeness [%] | 100.0 | 99.5 | 100 |
| Redundancy | 6.9 | 6.5 | 6.7 |
| CC(1/2) | 0.998 | 0.998 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 17% w/v PEG10000, 100 mM Bis-Tris, 100 mM ammonium acetate |
