9ZJ5
Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor IKR-I-52
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-11-01 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 107.488, 52.152, 46.561 |
| Unit cell angles | 90.00, 101.43, 90.00 |
Refinement procedure
| Resolution | 46.740 - 1.760 |
| R-factor | 0.1703 |
| Rwork | 0.168 |
| R-free | 0.21790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.078 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((2.0_5875: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.740 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.087 | 1.209 |
| Rmeas | 0.094 | 1.301 |
| Rpim | 0.036 | 0.479 |
| Total number of observations | 171226 | 10236 |
| Number of reflections | 24923 | 1414 |
| <I/σ(I)> | 11.3 | 1.6 |
| Completeness [%] | 99.1 | |
| Redundancy | 6.9 | 7.2 |
| CC(1/2) | 0.997 | 0.613 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 20% (w/v) PEG 4000, 100 mM Tris pH 8.0 |
