3CKP
Crystal structure of BACE-1 in complex with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 4A |
| Synchrotron site | PAL/PLS |
| Beamline | 4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 224.064, 105.654, 63.700 |
| Unit cell angles | 90.00, 101.47, 90.00 |
Refinement procedure
| Resolution | 19.970 - 2.300 |
| Rwork | 0.245 |
| R-free | 0.30400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.098 | 0.054 | 0.404 |
| Number of reflections | 61354 | ||
| <I/σ(I)> | 6.3 | ||
| Completeness [%] | 94.9 | 99.8 | 78.5 |
| Redundancy | 3.6 | 3.7 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | vapor diffusion, sitting drop |
