3DV5
Crystal structure of human beta-secretase in complex with NVP-BAV544
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 96 |
| Detector technology | CCD |
| Collection date | 2004-04-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.97933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.661, 103.353, 99.474 |
| Unit cell angles | 90.00, 103.72, 90.00 |
Refinement procedure
| Resolution | 55.230 - 2.100 |
| R-factor | 0.211 |
| Rwork | 0.192 |
| R-free | 0.22100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3dv1 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| 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 | 0.068 | 0.402 |
| Number of reflections | 94339 | |
| <I/σ(I)> | 8.5 | |
| Completeness [%] | 99.5 | 95.7 |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 1.0M Ammonium phosphate, 0.1M Sodium citrate, VAPOR DIFFUSION, HANGING DROP, pH 5.1, temperature 292K. Protein stock was BACE 8.45 mg/mL in 10mM Tris-HCl pH 7.4, 25mM NaCl, with a 3.8-fold excess of NVP-BAV544-AA-1 added from a 50mM stock solution in DMSO (1.4% DMSO in drop). Cryo-protectant was 20% v/v 1,2-Propanediol, 80% Reservoir solution |
