9ZZH
Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor CSD-V-169
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 | 2025-12-13 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.946, 98.931, 58.507 |
| Unit cell angles | 90.00, 107.52, 90.00 |
Refinement procedure
| Resolution | 49.470 - 1.870 |
| R-factor | 0.1737 |
| Rwork | 0.172 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.051 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((2.0_5931: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.470 | 1.910 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.085 | 1.242 |
| Rmeas | 0.092 | 1.345 |
| Rpim | 0.035 | 0.513 |
| Total number of observations | 332914 | 21360 |
| Number of reflections | 49230 | 3144 |
| <I/σ(I)> | 11.7 | 1.7 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.8 | 6.8 |
| CC(1/2) | 0.999 | 0.732 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 30% (v/v) PEG 550 MME, 100 mM Bis-Tris pH 6.5, 50 mM Calcium Chloride |
