5DQC
Co-crystal of BACE1 with compound 0211
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-06-30 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9786 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.950, 103.403, 100.834 |
Unit cell angles | 90.00, 102.66, 90.00 |
Refinement procedure
Resolution | 45.767 - 2.465 |
R-factor | 0.1867 |
Rwork | 0.185 |
R-free | 0.23520 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.963 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 100.000 |
High resolution limit [Å] | 2.460 |
Number of reflections | 58492 |
<I/σ(I)> | 26.5 |
Completeness [%] | 90.6 |
Redundancy | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG400 Na citrate MgSO4 |