4DJX
Structure of BACE Bound to 5-(3-(5-chloropyridin-3-yl)phenyl)-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 32-ID |
| Synchrotron site | APS |
| Beamline | 32-ID |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.471, 89.462, 131.225 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.910 - 1.500 |
| R-factor | 0.1872 |
| Rwork | 0.186 |
| R-free | 0.20140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 4.060 | 1.500 |
| Rmerge | 0.061 | 0.059 | 0.317 |
| Number of reflections | 158172 | ||
| <I/σ(I)> | 14.8 | ||
| Completeness [%] | 97.1 | 93 | 95.3 |
| Redundancy | 5.7 | 5.7 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Hanging Drop | 277 | Hanging Drop, temperature 277K |
