7JW8
Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-07 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 63.539, 67.807, 93.570 |
| Unit cell angles | 75.24, 79.31, 67.86 |
Refinement procedure
| Resolution | 90.030 - 1.840 |
| R-factor | 0.1876 |
| Rwork | 0.183 |
| R-free | 0.22720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jt7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.844 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.030 | 1.860 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.110 | 0.750 |
| Number of reflections | 113189 | 3384 |
| <I/σ(I)> | 5.7 | |
| Completeness [%] | 97.6 | 94 |
| Redundancy | 3.6 | |
| CC(1/2) | 0.990 | 0.860 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 6.5 | 277 | 0.1 M BIS-TRIS and 20% (w/v) PEG MME 5000 |
