8Z46
SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL10U2 |
| Synchrotron site | SSRF |
| Beamline | BL10U2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.886, 81.990, 51.770 |
| Unit cell angles | 90.00, 114.92, 90.00 |
Refinement procedure
| Resolution | 42.380 - 1.570 |
| R-factor | 0.1975 |
| Rwork | 0.196 |
| R-free | 0.22070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.553 |
| Data reduction software | DIALS |
| Data scaling software | DIALS |
| Phasing software | PHASER (8.0.016) |
| Refinement software | PHENIX ((1.20.1_4487)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.230 | 1.610 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.054 | 0.722 |
| Number of reflections | 51723 | 3802 |
| <I/σ(I)> | 11.9 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH6, 10% PEG6000, 3% DMSO |
