3OHF
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-07-08 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.541 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 88.982, 130.233, 86.596 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.2054 |
Rwork | 0.203 |
R-free | 0.24810 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.170 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.110 | 0.044 | 0.486 |
Number of reflections | 59346 | ||
<I/σ(I)> | 6.3 | ||
Completeness [%] | 99.6 | 98.9 | 100 |
Redundancy | 5.9 | 5.2 | 6.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.2 | 298 | PEG 8000, 0.1M Na Cacodylate pH 6.2, 0.2M Ammonium Sulfate, vapor diffusion, temperature 298K |