9PAD
Crystal structure of IBV-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 | 2025-03-25 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.902 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 101.355, 101.355, 162.834 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.020 - 1.400 |
| R-factor | 0.1763 |
| Rwork | 0.176 |
| R-free | 0.18690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.032 |
| 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] | 43.020 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.200 | 1.750 |
| Rmeas | 0.367 | 0.070 |
| Rpim | 0.058 | 0.589 |
| Number of reflections | 188824 | 9102 |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 20 | 15 |
| CC(1/2) | 0.998 | 0.386 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M Ammonium acetate, 0.1 M Bis-Tris pH5.5 and 25% PEG3350 |
