4J0T
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-06-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 102.221, 102.221, 170.658 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.860 - 2.050 |
R-factor | 0.16715 |
Rwork | 0.165 |
R-free | 0.21041 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.020 |
RMSD bond angle | 2.127 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.960 | 2.160 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 33809 | |
<I/σ(I)> | 17.8 | 1.9 |
Completeness [%] | 100.0 | 100 |
Redundancy | 19 | 18.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2.5M SODIUM FORMATE, 100MM HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |