5HU0
BACE1 in complex with 4-(3-(furan-2-carboxamido)phenyl)-1-methyl-5-oxo-4-phenylimidazolidin-2-iminium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-02-22 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.475, 89.822, 131.134 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.970 - 1.830 |
| R-factor | 0.1702 |
| Rwork | 0.169 |
| R-free | 0.19850 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.464 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 20.000 | 1.860 |
| High resolution limit [Å] | 1.830 | 4.940 | 1.830 |
| Rmerge | 0.114 | 0.038 | 0.500 |
| Total number of observations | 361899 | ||
| Number of reflections | 88997 | ||
| <I/σ(I)> | 5.5 | 25.2 | 2.7 |
| Completeness [%] | 98.2 | 99.9 | 96.1 |
| Redundancy | 4.1 | 4.3 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7 |
