3SKF
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-09-04 |
| Detector | RIGAKU SATURN 92 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 90.288, 130.264, 85.871 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.060 - 3.000 |
| R-factor | 0.2555 |
| Rwork | 0.252 |
| R-free | 0.31330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.309 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.060 | 50.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 6.460 | 3.000 |
| Rmerge | 0.229 | 0.076 | |
| Number of reflections | 20761 | ||
| <I/σ(I)> | 3.4 | ||
| Completeness [%] | 99.9 | 99.1 | 100 |
| Redundancy | 7.2 | 6.7 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
