4ZSM
BACE crystal structure with bicyclic aminothiazine fragment
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 | 2007-04-07 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97969 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.793, 86.519, 112.314 |
| Unit cell angles | 90.00, 97.62, 90.00 |
Refinement procedure
| Resolution | 26.500 - 1.960 |
| R-factor | 0.22832 |
| Rwork | 0.227 |
| R-free | 0.25761 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.442 |
| 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] | 26.500 |
| High resolution limit [Å] | 1.820 |
| Number of reflections | 91193 |
| <I/σ(I)> | 7.4 |
| Completeness [%] | 97.3 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | PEG8000, SODIUM CACODYLATE, AMMONIUM SULFATE |
