6UWP
BACE-1 in complex with compound #32
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 | 2011-06-23 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.97931 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 54.807, 86.465, 109.378 |
Unit cell angles | 90.00, 100.99, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.290 |
R-factor | 0.1353 |
Rwork | 0.134 |
R-free | 0.15460 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6bfe |
RMSD bond length | 0.006 |
RMSD bond angle | 1.256 |
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 | 1.360 |
High resolution limit [Å] | 1.290 | 1.290 |
Rmerge | 0.086 | 0.568 |
Number of reflections | 246521 | 35194 |
<I/σ(I)> | 8.3 | 2.3 |
Completeness [%] | 97.9 | 96.6 |
Redundancy | 3.7 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 277 | 100mM Sodium Cacodylate pH 7.4, 12% PEG 8K, 200mM Ammonium Sulfate |