3MSK
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-08-01 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.510, 102.510, 170.528 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.090 - 2.000 |
| R-factor | 0.225 |
| Rwork | 0.223 |
| R-free | 0.26400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 1.989 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.090 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 34671 | |
| Completeness [%] | 100.0 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 293 | 21% PEG 5000 MME 175mM Ammonium Iodide and 200mM Sodium Citrate , pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
