9ATD
Crystal structure of MERS 3CL protease in complex with a ethylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) 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 | 2022-10-05 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.524, 57.657, 49.770 |
| Unit cell angles | 90.00, 112.04, 90.00 |
Refinement procedure
| Resolution | 47.050 - 1.800 |
| R-factor | 0.1752 |
| Rwork | 0.174 |
| R-free | 0.20050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.685 |
| 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] | 49.160 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.851 |
| Rmeas | 0.079 | 0.952 |
| Rpim | 0.035 | 0.420 |
| Total number of observations | 119312 | 8788 |
| Number of reflections | 24796 | 1825 |
| <I/σ(I)> | 11.7 | 1.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 4.8 | 4.8 |
| CC(1/2) | 0.999 | 0.680 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291 | 25% w/v PEG3350, 100 mM Bis-Tris, pH 5.5, 200 mM ammonium acetate |
