7M03
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c
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 | 2020-10-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.022, 98.612, 58.339 |
| Unit cell angles | 90.00, 107.40, 90.00 |
Refinement procedure
| Resolution | 36.910 - 2.000 |
| R-factor | 0.1861 |
| Rwork | 0.183 |
| R-free | 0.24880 |
| 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] | 49.310 | 49.310 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.064 | 0.034 | 0.723 |
| Total number of observations | 136296 | 1645 | 10474 |
| Number of reflections | 39124 | 473 | 2964 |
| <I/σ(I)> | 10.3 | 31.2 | 1.8 |
| Completeness [%] | 97.4 | 99.2 | 99.9 |
| Redundancy | 3.5 | 3.5 | 3.5 |
| CC(1/2) | 0.998 | 0.998 | 0.731 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 30% w/v PEG2000 MME, 100 mM potassium thiocyanate |
