3PI5
Crystal Structure of Human Beta Secretase in Complex with BFG356
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-01-03 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.486, 102.416, 100.178 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 40.220 - 2.400 |
| R-factor | 0.218 |
| Rwork | 0.217 |
| R-free | 0.24900 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.800 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.175 | 2.400 |
| Rmerge | 0.062 | 0.039 | 0.484 |
| Number of reflections | 62750 | ||
| <I/σ(I)> | 17.3 | ||
| Completeness [%] | 99.7 | 99.3 | 99.5 |
| Redundancy | 6.9 | 7.3 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 292 | 1.0M Ammonium Sulfate in water, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
