7DDC
Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-06-20 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.294, 54.675, 44.790 |
| Unit cell angles | 90.00, 100.86, 90.00 |
Refinement procedure
| Resolution | 27.586 - 2.175 |
| Rwork | 0.181 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.380 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 27.586 | 2.253 |
| High resolution limit [Å] | 2.175 | 2.175 |
| Rmerge | 0.047 | 0.234 |
| Number of reflections | 14115 | 1369 |
| <I/σ(I)> | 27.382 | |
| Completeness [%] | 99.6 | |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Ammonium acetate,0.1 M BIS-TRIS pH 5.5, 17% w/v Polyethylene glycol 10000 |
