7LZX
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c
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 | 2021-02-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.255, 98.372, 58.765 |
| Unit cell angles | 90.00, 107.87, 90.00 |
Refinement procedure
| Resolution | 36.940 - 1.650 |
| R-factor | 0.1766 |
| Rwork | 0.175 |
| R-free | 0.21390 |
| 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] | 49.190 | 49.190 | 1.680 |
| High resolution limit [Å] | 1.650 | 8.890 | 1.650 |
| Rmerge | 0.053 | 0.032 | 0.704 |
| Total number of observations | 247291 | 1677 | 13113 |
| Number of reflections | 71150 | 487 | 3668 |
| <I/σ(I)> | 10.7 | 30.4 | 1.7 |
| Completeness [%] | 99.2 | 98.9 | 98.9 |
| Redundancy | 3.5 | 3.4 | 3.6 |
| CC(1/2) | 0.998 | 0.998 | 0.756 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG2000 MME, 100 mM Tris, 200 mM Trimethylamine N-oxide dihydrate |
