7T4B
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-03-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.418, 99.032, 59.111 |
| Unit cell angles | 90.00, 108.20, 90.00 |
Refinement procedure
| Resolution | 48.850 - 1.600 |
| R-factor | 0.186 |
| 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 (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (DEV_4174) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.850 | 48.850 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.058 | 0.033 | 0.820 |
| Total number of observations | 269373 | 1759 | 13661 |
| Number of reflections | 79076 | 502 | 3894 |
| <I/σ(I)> | 11.5 | 35.9 | 1.7 |
| Completeness [%] | 99.2 | 97.7 | 99.9 |
| Redundancy | 3.4 | 3.5 | 3.5 |
| CC(1/2) | 0.996 | 0.972 | 0.650 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 25% (w/v) PEG 3350, 100 mM Bis-Tris, 200 mM sodium chloride |
