4FM8
Crystal Structure of BACE with Compound 12a
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 | 2008-05-28 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 74.719, 103.262, 98.619 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.590 - 1.900 |
| R-factor | 0.2014 |
| Rwork | 0.199 |
| R-free | 0.25160 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | d*TREK (9.6L) |
| Data scaling software | d*TREK (9.6L) |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.260 | 31.260 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.073 | 0.044 | 0.326 |
| Total number of observations | 14989 | 13745 | |
| Number of reflections | 30046 | ||
| <I/σ(I)> | 10.6 | 23.5 | 3.8 |
| Completeness [%] | 98.8 | 97.5 | 97.7 |
| Redundancy | 4.71 | 4.72 | 4.66 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | 30% PEG 200, 0.1 M sodium acetate, pH 5.2-5.4, protein buffer is NaBorate, pH 8.5, vapor diffusion, temperature 298K |
