5I3V
Crystal structure of BACE1 in complex with aminoquinoline compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.953, 102.953, 170.381 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.620 |
| R-factor | 0.2102 |
| Rwork | 0.209 |
| R-free | 0.23120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w50 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.273 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.680 |
| High resolution limit [Å] | 1.620 | 3.490 | 1.620 |
| Rmerge | 0.067 | 0.028 | |
| Number of reflections | 68266 | ||
| <I/σ(I)> | 21.8 | 2.26 | |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 16.1 | 15.5 | 13 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.6 | 298 | 20% polyethylene glycol 5000 MME, 0.2 M ammonium iodide, 0.17 M sodium citrate (pH 6.6), 3% DMSO |
