7M00
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c
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 | 45.744, 53.544, 113.423 |
| Unit cell angles | 90.00, 101.25, 90.00 |
Refinement procedure
| Resolution | 39.050 - 2.000 |
| R-factor | 0.214 |
| Rwork | 0.211 |
| R-free | 0.26540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.250 | 48.250 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.094 | 0.045 | 1.013 |
| Total number of observations | 246030 | 2758 | 18758 |
| Number of reflections | 36653 | 440 | 2679 |
| <I/σ(I)> | 8.9 | 22.3 | 1.9 |
| Completeness [%] | 100.0 | 99.4 | 99.9 |
| Redundancy | 6.7 | 6.3 | 7 |
| CC(1/2) | 0.999 | 0.999 | 0.866 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG5000 MME, 100 mM Bis-Tris |
