6UWV
BACE-1 in complex with compound #34
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-05 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.489, 89.694, 131.374 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.470 |
| R-factor | 0.138 |
| Rwork | 0.137 |
| R-free | 0.15950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6bfe |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.278 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.990 | 1.550 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.083 | 0.454 |
| Number of reflections | 171979 | 25011 |
| <I/σ(I)> | 11 | 3.1 |
| Completeness [%] | 99.3 | 99.7 |
| Redundancy | 5.5 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 281 | 100mM Sodium Cacodylate pH 7.4, 14% PEG 8K, 200mM Ammonium Sulfate |
