9PAE
Crystal structure of HCoV OC43 3CLpro with ALG-097608 (inhibitor 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] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-24 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.92019 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 164.087, 106.499, 107.309 |
| Unit cell angles | 90.00, 127.55, 90.00 |
Refinement procedure
| Resolution | 33.960 - 2.310 |
| R-factor | 0.2172 |
| Rwork | 0.214 |
| R-free | 0.28030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.073 |
| 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] | 33.960 | 1.970 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.200 | 1.700 |
| Rmeas | 0.420 | 0.900 |
| Rpim | 0.124 | 0.837 |
| Number of reflections | 63060 | 8297 |
| <I/σ(I)> | 5.9 | |
| Completeness [%] | 100.0 | |
| Redundancy | 13.9 | 14 |
| CC(1/2) | 0.990 | 0.408 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M Potassium thiocyanate, 0.1 M Bis-Tris pH 8.5 and 20% PEG3350 |
