9D08
Crystal structure of the SARS-CoV-2 main protease in complex with covalent dipeptidyl inhibitor CIP-1
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-1 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2022-07-01 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.12705 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.640, 53.010, 45.810 |
| Unit cell angles | 90.00, 102.11, 90.00 |
Refinement procedure
| Resolution | 34.280 - 1.910 |
| R-factor | 0.1736 |
| Rwork | 0.171 |
| R-free | 0.21650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.278 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.8) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.280 | 1.940 |
| High resolution limit [Å] | 1.910 | 1.910 |
| Number of reflections | 20419 | 1001 |
| <I/σ(I)> | 8.3 | |
| Completeness [%] | 98.1 | 99.11 |
| Redundancy | 3.8 | |
| CC(1/2) | 0.994 | 0.636 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 19% PEG Smear Medium, 0.1 M MES; pH 6.5, 0.1 M Potassium sodium tartrate tetrahydrate |
