7M02
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c
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 | 54.926, 98.523, 58.385 |
| Unit cell angles | 90.00, 107.33, 90.00 |
Refinement procedure
| Resolution | 35.900 - 1.800 |
| R-factor | 0.1838 |
| Rwork | 0.181 |
| R-free | 0.24070 |
| 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] | 49.260 | 49.260 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.080 | 0.044 | 1.269 |
| Total number of observations | 363714 | 3196 | 23490 |
| Number of reflections | 54764 | 461 | 3249 |
| <I/σ(I)> | 10.3 | 33.3 | 1.8 |
| Completeness [%] | 99.7 | 99.4 | 99.7 |
| Redundancy | 6.6 | 6.9 | 7.2 |
| CC(1/2) | 0.998 | 0.995 | 0.859 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 30% w/v PEG2000 MME, 100 mM potassium thiocyanate |
