3R2F
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-01-22 |
| Detector | RIGAKU SATURN 92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.306, 130.255, 86.927 |
| Unit cell angles | 90.00, 96.53, 90.00 |
Refinement procedure
| Resolution | ? - 2.530 |
| R-factor | 0.28266 |
| Rwork | 0.280 |
| R-free | 0.33002 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.426 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 86.387 | 2.640 |
| High resolution limit [Å] | 2.529 | 2.550 |
| Rmerge | 0.110 | |
| Number of reflections | 62928 | |
| <I/σ(I)> | 12.4 | 3.1 |
| Completeness [%] | 99.6 | 99.6 |
| Redundancy | 3.5 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 298 | 14% PEG8000, 0.2 M ammonium sulfate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
