4L7J
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2010-11-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97740 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 73.110, 104.410, 49.891 |
| Unit cell angles | 90.00, 94.95, 90.00 |
Refinement procedure
| Resolution | 35.998 - 1.651 |
| R-factor | 0.1796 |
| Rwork | 0.178 |
| R-free | 0.20890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fkn |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.990 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 44228 | |
| Completeness [%] | 99.0 | 96.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.9 | 292 | 12% PEG 3350 and 0.1M NaOAc, pH 4.9, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
