4H3J
Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 95 |
Detector technology | CCD |
Collection date | 2006-03-06 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.568, 89.462, 131.091 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.600 |
Rwork | 0.183 |
R-free | 0.20990 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.558 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 1.630 |
High resolution limit [Å] | 1.600 | 4.330 | 1.600 |
Rmerge | 0.075 | 0.045 | 0.455 |
Number of reflections | 131365 | ||
<I/σ(I)> | 10 | ||
Completeness [%] | 98.1 | 93.2 | 97.2 |
Redundancy | 5.6 | 5.2 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | VAPOR DIFFUSION, HANGING DROP, temperature 277K |