9ZJ3
Crystal structure of SARS-CoV-2 3CL protease in complex with inhibitor AMJ-II-72
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 | 2022-03-24 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97956 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.328, 98.430, 59.391 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 46.390 - 2.100 |
| R-factor | 0.1739 |
| Rwork | 0.171 |
| R-free | 0.23080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.039 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.210 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.066 | 0.509 |
| Rmeas | 0.077 | 0.593 |
| Rpim | 0.039 | 0.301 |
| Total number of observations | 127285 | 10625 |
| Number of reflections | 34460 | 2828 |
| <I/σ(I)> | 9.4 | 2 |
| Completeness [%] | 97.8 | |
| Redundancy | 3.7 | 3.8 |
| CC(1/2) | 0.998 | 0.863 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 20% (w/v) PEG 3350, 100 mM Bis-Tris Propane pH 8.5, 20 mM Na/K phosphate |
