3SKG
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-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 | 2009-06-10 |
| Detector | RIGAKU SATURN 92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.240, 130.451, 86.872 |
| Unit cell angles | 90.00, 96.65, 90.00 |
Refinement procedure
| Resolution | 30.628 - 2.880 |
| R-factor | 0.25943 |
| Rwork | 0.255 |
| R-free | 0.34813 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.504 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.628 | 50.000 | 3.000 |
| High resolution limit [Å] | 2.878 | 6.240 | 2.900 |
| Rmerge | 0.172 | 0.093 | 0.532 |
| Number of reflections | 42876 | ||
| <I/σ(I)> | 4.6 | ||
| Completeness [%] | 99.9 | 99.2 | 100 |
| Redundancy | 5.9 | 5.7 | 5.8 |
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 |
