8Y42
Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 51
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 | 2022-12-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.490, 107.840, 116.340 |
| Unit cell angles | 90.00, 101.08, 90.00 |
Refinement procedure
| Resolution | 24.380 - 2.350 |
| R-factor | 0.2286 |
| Rwork | 0.226 |
| R-free | 0.27430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.474 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.230 | 2.410 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.301 | 1.683 |
| Rmeas | 0.327 | 1.823 |
| Rpim | 0.127 | 0.694 |
| Total number of observations | 304622 | 23168 |
| Number of reflections | 45825 | 3401 |
| <I/σ(I)> | 5.7 | 1.5 |
| Completeness [%] | 99.7 | |
| Redundancy | 6.6 | 6.8 |
| CC(1/2) | 0.991 | 0.533 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.5-7.0, 5%-25% PEG6000, 3% DMSO |
