7LZW
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b)
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 | 55.000, 98.274, 58.173 |
| Unit cell angles | 90.00, 107.50, 90.00 |
Refinement procedure
| Resolution | 36.780 - 2.200 |
| R-factor | 0.1871 |
| Rwork | 0.183 |
| R-free | 0.25760 |
| 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] | 49.140 | 49.140 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.101 | 0.035 | 0.622 |
| Total number of observations | 103525 | 1589 | 8201 |
| Number of reflections | 29889 | 451 | 2566 |
| <I/σ(I)> | 7.9 | 22.4 | 1.9 |
| Completeness [%] | 99.7 | 99.2 | 99.9 |
| Redundancy | 3.5 | 3.5 | 3.2 |
| CC(1/2) | 0.995 | 0.997 | 0.812 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 20% w/v PEG4000, 100 mM Tris |
