3UDR
Crystal Structure of BACE with Compound 14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-21 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.507, 104.120, 99.552 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.830 - 1.950 |
| R-factor | 0.18125 |
| Rwork | 0.178 |
| R-free | 0.24668 |
| Structure solution method | RIGID BODY REFINEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.282 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | autoBUSTER |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 22.834 | 50.000 | 2.020 |
| High resolution limit [Å] | 1.950 | 4.200 | 1.950 |
| Rmerge | 0.049 | 0.028 | 0.180 |
| Number of reflections | 27466 | ||
| <I/σ(I)> | 15 | ||
| Completeness [%] | 96.1 | 90 | 91.6 |
| Redundancy | 4.8 | 5.1 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | protein in sodium borate, pH 8.5, reservoir: 30% PEG200, 0.1 M sodium acetate, pH 5.2-5.4, VAPOR DIFFUSION, temperature 298K |
