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 |