3MSL
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 | 2008-09-17 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 100.190, 100.190, 172.840 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.100 - 2.400 |
| R-factor | 0.228 |
| Rwork | 0.228 |
| R-free | 0.23500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.036 |
| 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] | 61.200 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.102 | 0.287 |
| Number of reflections | 17067 | |
| <I/σ(I)> | 12.9 | 4.3 |
| Completeness [%] | 86.3 | 89.5 |
| Redundancy | 11.89 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 273 | 20% PEG 5000MME 180mM Ammonium Iodide and 180mM Sodium Citrate pH6.6 , VAPOR DIFFUSION, HANGING DROP, temperature 273K |
