4D83
Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-10-15 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.946, 102.893, 100.200 |
| Unit cell angles | 90.00, 103.99, 90.00 |
Refinement procedure
| Resolution | 22.830 - 2.400 |
| R-factor | 0.198 |
| Rwork | 0.196 |
| R-free | 0.22600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.900 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX (2002) |
| 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 | 5.170 | 2.400 |
| Rmerge | 0.051 | 0.028 | 0.442 |
| Number of reflections | 61714 | ||
| <I/σ(I)> | 13 | ||
| Completeness [%] | 97.6 | 98.2 | 96.2 |
| Redundancy | 4.3 | 4.2 | 4.3 |
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 |
