4D8C
Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization 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 1 21 1 |
| Unit cell lengths | 82.133, 103.505, 100.409 |
| Unit cell angles | 90.00, 103.98, 90.00 |
Refinement procedure
| Resolution | 70.950 - 2.070 |
| R-factor | 0.193 |
| Rwork | 0.191 |
| R-free | 0.21100 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| 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] | 71.050 | 71.050 | 2.140 |
| High resolution limit [Å] | 2.070 | 10.370 | 2.070 |
| Rmerge | 0.058 | 0.026 | 0.339 |
| Number of reflections | 99152 | 754 | 9371 |
| <I/σ(I)> | 14.41 | 34.04 | 4.36 |
| Completeness [%] | 99.8 | 90.5 | 99.9 |
| Redundancy | 4.6 | 3.98 | 4.64 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 1.0M ammonium sulfate in water, pH 5.5, vapor diffusion, hanging drop, temperature 292K |
