3VF3
Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711
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 | 2008-06-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.99988 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.984, 74.653, 104.435 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.220 - 1.480 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.20600 |
| 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] | 60.710 | 1.520 | |
| High resolution limit [Å] | 1.480 | 7.720 | 1.480 |
| Rmerge | 0.048 | 0.029 | 0.343 |
| Number of reflections | 61648 | 400 | 3564 |
| <I/σ(I)> | 15.88 | 32.59 | 3.51 |
| Completeness [%] | 95.4 | 74.2 | 72.6 |
| Redundancy | 3.9 | 3.4 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 15% PEG 1,500, in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K |
