9ATI
Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 2-pyrrolidone inhibitor
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 | 2022-12-05 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.309, 58.122, 49.755 |
| Unit cell angles | 90.00, 112.18, 90.00 |
Refinement procedure
| Resolution | 46.910 - 1.600 |
| R-factor | 0.1578 |
| Rwork | 0.156 |
| R-free | 0.19550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.980 |
| 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] | 49.410 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.088 | 0.937 |
| Rmeas | 0.097 | 1.028 |
| Rpim | 0.041 | 0.416 |
| Total number of observations | 196170 | 10190 |
| Number of reflections | 35346 | 1747 |
| <I/σ(I)> | 10.1 | 1.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 5.5 | 5.8 |
| CC(1/2) | 0.998 | 0.633 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 25% w/v PEG3350, 100 mM Tris, pH 8.5, 200 mM ammonium acetate |
