3DV1
Crystal structure of human beta-secretase in complex with NVP-ARV999
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2003-03-27 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.95371 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.027, 102.945, 99.916 |
| Unit cell angles | 90.00, 103.66, 90.00 |
Refinement procedure
| Resolution | 55.520 - 2.100 |
| R-factor | 0.223 |
| Rwork | 0.207 |
| R-free | 0.24100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3duy |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.300 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.056 | 0.309 |
| Number of reflections | 93176 | |
| <I/σ(I)> | 12.1 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 1.0M Ammonium sulfate in water, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 292K. Protein stock was BACE 7.3 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl. Crystals were grown in 96-well Corning Microtiter plates. Cryo-protectant was 80% well solution, 20% 1,2-Propanediol |
