3UDK
Crystal Structure of BACE with Compound 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-09-05 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.797, 104.425, 101.333 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.140 - 2.510 |
| R-factor | 0.22307 |
| Rwork | 0.219 |
| R-free | 0.30562 |
| Structure solution method | RIGID BODY REFINEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.869 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.081 | 0.033 | 0.581 |
| Number of reflections | 13884 | ||
| <I/σ(I)> | 7.9 | ||
| Completeness [%] | 99.6 | 97.5 | 99.6 |
| Redundancy | 4.8 | 4.7 | 4.4 |
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 |
