3UDM
Crystal Structure of BACE with Compound 8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-10-10 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.771, 103.571, 99.048 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.560 - 1.940 |
| R-factor | 0.18415 |
| Rwork | 0.181 |
| R-free | 0.24295 |
| Structure solution method | RIGID BODY REFINEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.268 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.3.0008) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.560 | 50.000 | 2.010 |
| High resolution limit [Å] | 1.940 | 4.180 | 1.940 |
| Rmerge | 0.059 | 0.031 | 0.439 |
| Number of reflections | 28721 | ||
| <I/σ(I)> | 14.7 | ||
| Completeness [%] | 99.4 | 99.3 | 94.8 |
| Redundancy | 4.7 | 4.6 | 4.2 |
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 |
