5F01
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH (1SR,2SR)-2-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-N-(3-chloroquinolin-8-yl)cyclopropanecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-06-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.413, 102.413, 170.162 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 47.780 - 1.520 |
| R-factor | 0.18704 |
| Rwork | 0.186 |
| R-free | 0.20610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | in-house structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.296 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0077) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.780 | 1.620 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.548 | |
| Number of reflections | 75036 | |
| <I/σ(I)> | 14.01 | 1.83 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.81 | 12.45 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 2.5M SODIUM FORMATE, 100MM HEPES |
