4D88
Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490
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 | 2008-02-12 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.876, 74.897, 104.579 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.290 - 1.700 |
| R-factor | 0.178 |
| Rwork | 0.176 |
| R-free | 0.21400 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | CNX (2002) |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 74.890 | 1.770 | |
| High resolution limit [Å] | 1.700 | 9.570 | 1.700 |
| Rmerge | 0.057 | 0.026 | 0.307 |
| Number of reflections | 42415 | 283 | 4306 |
| <I/σ(I)> | 22.27 | 52.61 | 6.18 |
| Completeness [%] | 98.6 | 97.3 | 89.6 |
| Redundancy | 7 | 5.97 | 6.53 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | 292 | 15% PEG 1,500 in water, pH 5.2, vapor diffusion, hanging drop, temperature 292K |
