5T1U
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2014-11-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.5 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.497, 102.497, 171.693 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.380 - 1.780 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.20600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.599 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.5) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (DEV_1999) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.770 | 1.990 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.070 | 0.901 |
| Number of reflections | 52069 | |
| <I/σ(I)> | 29.8 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.3 | 19.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20 - 22.5% (w/v) PEG 5000 monomethylethyl (MME), 200 mM sodium citrate (pH 6.6), 200 mM ammonium iodide). |
