9ZJ6
Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor PSR-I-162
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 | P 1 21 1 |
| Unit cell lengths | 55.525, 98.920, 58.903 |
| Unit cell angles | 90.00, 108.26, 90.00 |
Refinement procedure
| Resolution | 49.460 - 1.520 |
| R-factor | 0.1618 |
| Rwork | 0.161 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.044 |
| 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] | 49.460 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.056 | 1.282 |
| Rmeas | 0.061 | 1.382 |
| Rpim | 0.023 | 0.512 |
| Total number of observations | 631565 | 32444 |
| Number of reflections | 92332 | 4556 |
| <I/σ(I)> | 15.7 | 1.7 |
| Completeness [%] | 99.7 | |
| Redundancy | 6.8 | 7.1 |
| CC(1/2) | 1.000 | 0.699 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 20% (w/v) PEG 6000, 100 mM Tris pH 8.0, 200 mM sodium chloride |
