5CLM
1,4-Oxazine BACE1 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-06-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 100.824, 100.824, 170.104 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 87.320 - 2.610 |
| R-factor | 0.19317 |
| Rwork | 0.190 |
| R-free | 0.25003 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.171 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.320 | 2.770 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.093 | 0.797 |
| Number of reflections | 16235 | |
| <I/σ(I)> | 24.85 | |
| Completeness [%] | 99.0 | 94.5 |
| Redundancy | 15.3 | 15.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 12% (m/v) PEG4000, 100mM MES/NaOH pH 5.5 |
