7T46
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c
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 | 2021-07-29 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.558, 98.342, 57.961 |
| Unit cell angles | 90.00, 107.50, 90.00 |
Refinement procedure
| Resolution | 33.540 - 1.450 |
| R-factor | 0.171 |
| Rwork | 0.169 |
| R-free | 0.19300 |
| 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 (1.20RC2_4402) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.190 | 48.190 | 1.470 |
| High resolution limit [Å] | 1.450 | 7.940 | 1.450 |
| Rmerge | 0.047 | 0.031 | 0.841 |
| Total number of observations | 363120 | 2335 | 17984 |
| Number of reflections | 104475 | 665 | 5122 |
| <I/σ(I)> | 10.6 | 32.5 | 1.6 |
| Completeness [%] | 99.6 | 99.4 | 99.8 |
| Redundancy | 3.5 | 3.5 | 3.5 |
| CC(1/2) | 0.997 | 0.969 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 25 % (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM NaCl |
