7TQ6
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d
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 | 2021-10-31 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.260, 98.720, 58.920 |
| Unit cell angles | 90.00, 108.19, 90.00 |
Refinement procedure
| Resolution | 35.960 - 1.550 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.21600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20_4474) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.690 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.042 | 0.712 |
| Number of reflections | 86805 | 4278 |
| <I/σ(I)> | 13.2 | |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20 % (w/v) PEG 5000 MME, 100 Bis-Tris |
