4FS4
Structure of BACE Bound to (S)-4-(3'-methoxy-[1,1'-biphenyl]-3-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-11-18 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.500, 90.364, 131.146 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.790 - 1.740 |
| R-factor | 0.2067 |
| Rwork | 0.205 |
| R-free | 0.23310 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.770 |
| High resolution limit [Å] | 1.740 | 4.701 | 1.740 |
| Rmerge | 0.061 | 0.033 | 0.432 |
| Number of reflections | 104436 | ||
| <I/σ(I)> | 13.1 | ||
| Completeness [%] | 98.7 | 95.2 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | VAPOR DIFFUSION, HANGING DROP, temperature 277K |
