4L7G
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2010-11-05 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 72.664, 104.471, 50.076 |
Unit cell angles | 90.00, 94.82, 90.00 |
Refinement procedure
Resolution | 16.633 - 1.380 |
R-factor | 0.1563 |
Rwork | 0.154 |
R-free | 0.19160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fkn |
RMSD bond length | 0.006 |
RMSD bond angle | 1.121 |
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 | 1.430 |
High resolution limit [Å] | 1.380 | 1.380 |
Number of reflections | 75939 | |
Completeness [%] | 99.6 | 99.8 |
Redundancy | 3.7 |
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 |