9ATF
Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 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 | 101.125, 58.034, 49.970 |
| Unit cell angles | 90.00, 112.51, 90.00 |
Refinement procedure
| Resolution | 23.350 - 1.500 |
| R-factor | 0.1564 |
| Rwork | 0.155 |
| R-free | 0.17860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.966 |
| 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] | 49.300 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.075 | 1.017 |
| Rmeas | 0.083 | 1.111 |
| Rpim | 0.033 | 0.443 |
| Total number of observations | 252077 | 12695 |
| Number of reflections | 42470 | 2070 |
| <I/σ(I)> | 11.8 | 2 |
| Completeness [%] | 99.3 | |
| Redundancy | 5.9 | 6.1 |
| CC(1/2) | 0.999 | 0.827 |
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 sodium chloride |
