8IGN
Crystal structure of SARS-CoV-2 main protease in complex with RAY1216
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-11 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97853 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.829, 60.935, 64.037 |
| Unit cell angles | 80.03, 68.34, 70.67 |
Refinement procedure
| Resolution | 57.470 - 2.020 |
| R-factor | 0.18839 |
| Rwork | 0.186 |
| R-free | 0.23118 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.479 |
| Data reduction software | XDS (BUILT 20220220) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.420 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.067 | 0.504 |
| Number of reflections | 48627 | 3545 |
| <I/σ(I)> | 9.9 | |
| Completeness [%] | 97.5 | |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M MES monohydrate pH 6.5, 12% w/v Polyethylene glycol 20,000. Protein concentration 10mg/ml. |
