4D85
Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00146 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.656, 102.656, 170.902 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.050 - 2.650 |
| R-factor | 0.209 |
| Rwork | 0.207 |
| R-free | 0.24700 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.900 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX (2002) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 100.000 | 100.000 | 2.740 |
| High resolution limit [Å] | 2.650 | 5.710 | 2.650 |
| Rmerge | 0.099 | 0.047 | 0.470 |
| Number of reflections | 15949 | ||
| <I/σ(I)> | 6.3 | ||
| Completeness [%] | 98.6 | 95.3 | 98.5 |
| Redundancy | 3.5 | 3.2 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 292 | 0.2M sodium citrate pH 6.5, 0.2M sodium iodide, 25% PEG MME 5,000, vapor diffusion, hanging drop, temperature 292K |
