9PAH
Crystal structure of SARS-CoV-2 3CLpro with ALG-097655 (Inhibitor 2)
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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-10-09 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.902 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.141, 60.921, 63.795 |
| Unit cell angles | 78.62, 68.41, 70.50 |
Refinement procedure
| Resolution | 10.000 - 1.650 |
| R-factor | 0.2178 |
| Rwork | 0.216 |
| R-free | 0.24390 |
| Structure solution method | SAD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.918 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.200 | 1.520 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.122 | 1.693 |
| Rmeas | 0.132 | 1.000 |
| Rpim | 0.050 | 0.731 |
| Number of reflections | 86527 | 9861 |
| <I/σ(I)> | 8.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | 6.3 |
| CC(1/2) | 0.997 | 0.419 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.1 mM Sodium Phosphate monobasic and 0.1 M MES pH 6.0 and 20% PEG 4000 |
