4D89
Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment
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 | 2008-01-31 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00161 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.771, 73.501, 103.992 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.450 - 1.650 |
| R-factor | 0.189 |
| Rwork | 0.188 |
| R-free | 0.21100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | CNX (2002) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 73.490 | 1.710 | |
| High resolution limit [Å] | 1.650 | 8.630 | 1.650 |
| Rmerge | 0.064 | 0.034 | 0.458 |
| Number of reflections | 44760 | 331 | 4481 |
| <I/σ(I)> | 15.79 | 30.41 | 3.94 |
| Completeness [%] | 99.8 | 87.6 | 99.9 |
| Redundancy | 5.4 | 4.13 | 5.42 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 292 | 15% PEG 1,500, in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K |
