9ZJ1
Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor NN-IV-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 | 2024-07-13 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.431, 98.708, 59.077 |
| Unit cell angles | 90.00, 108.15, 90.00 |
Refinement procedure
| Resolution | 46.470 - 1.500 |
| R-factor | 0.1685 |
| Rwork | 0.167 |
| R-free | 0.19150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.017 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((dev_5396: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.470 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.050 | 0.997 |
| Rmeas | 0.054 | 1.076 |
| Rpim | 0.020 | 0.400 |
| Total number of observations | 666531 | 33646 |
| Number of reflections | 96382 | 4750 |
| <I/σ(I)> | 15.4 | 1.9 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.9 | 7.1 |
| CC(1/2) | 0.999 | 0.831 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | 20% (v/v) PEG 3350, 100 mM Bis-Tris Propane pH 6.5, 200 mM sodium bromide |
