4ZSQ
BACE crystal structure with tricyclic aminothiazine inhibitor
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 | 2010-10-31 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.031, 92.629, 132.031 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 75.830 - 2.300 |
| R-factor | 0.20309 |
| Rwork | 0.202 |
| R-free | 0.25798 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.403 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 132.000 |
| High resolution limit [Å] | 2.300 |
| Number of reflections | 47661 |
| <I/σ(I)> | 9.8 |
| Completeness [%] | 99.9 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | PEG8000, sodium cacodylate, ammonium sulfate |
