3VG1
Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, 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 | 48.702, 72.239, 104.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.440 - 1.770 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.21700 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.800 |
| 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] | 72.140 | 1.820 | |
| High resolution limit [Å] | 1.770 | 9.410 | 1.770 |
| Rmerge | 0.068 | 0.032 | 0.433 |
| Number of reflections | 36626 | 255 | 2892 |
| <I/σ(I)> | 14.42 | 33.29 | 3.46 |
| Completeness [%] | 99.7 | 86.4 | 99.7 |
| Redundancy | 5 | 4.19 | 3.92 |
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 |
