5I3X
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-11 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.590, 101.590, 174.626 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 1.850 |
R-factor | 0.1781 |
Rwork | 0.176 |
R-free | 0.21240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.258 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
High resolution limit [Å] | 1.850 | 3.990 | 1.850 |
Rmerge | 0.113 | 0.048 | 0.801 |
Number of reflections | 46126 | ||
<I/σ(I)> | 11.3 | 2.29 | |
Completeness [%] | 99.9 | 99.8 | 99.6 |
Redundancy | 7.2 | 6.8 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6 | 298 | 1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M MES (pH 6.0) |