4J17
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-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 | 2012-10-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.307, 102.307, 170.080 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.990 - 1.810 |
| R-factor | 0.17117 |
| Rwork | 0.169 |
| R-free | 0.20816 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.970 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.990 | 1.910 |
| High resolution limit [Å] | 1.810 | 1.810 |
| Number of reflections | 48438 | |
| <I/σ(I)> | 16.7 | 1.4 |
| Completeness [%] | 99.7 | 99.4 |
| Redundancy | 19.2 | 19.8 |
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 |
