5I3Y
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9
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 | 102.788, 102.788, 170.300 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.150 |
R-factor | 0.2014 |
Rwork | 0.200 |
R-free | 0.23770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1w50 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.252 |
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 | 2.230 |
High resolution limit [Å] | 2.150 | 4.630 | 2.150 |
Rmerge | 0.135 | 0.040 | |
Number of reflections | 29605 | ||
<I/σ(I)> | 14.3 | 2.15 | |
Completeness [%] | 99.8 | 98.7 | 100 |
Redundancy | 10.8 | 10.1 | 10.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 298 | 1.5 M ammonium sulfate, 0.2 M lithium chloride, 0.1 M bis-tris (pH 5.5) |