6DHC
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-04-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.987, 103.322, 100.959 |
| Unit cell angles | 90.00, 102.98, 90.00 |
Refinement procedure
| Resolution | 40.301 - 2.850 |
| R-factor | 0.1741 |
| Rwork | 0.172 |
| R-free | 0.21830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.867 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10_2155)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.380 | 2.900 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.076 | 0.568 |
| Rmeas | 0.082 | 0.661 |
| Rpim | 0.042 | 0.336 |
| Number of reflections | 38398 | 3843 |
| <I/σ(I)> | 15.9 | 2.3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.998 | 0.784 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | 0.2 M MgSO4, 0.1 M Na citrate (pH varied from 5.0 to 6.0) and 16 % to 22 % PEG4000 |
