6PZ4
co-crystal structure of BACE with inhibitor AM-6494
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 | 2014-10-26 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.186, 102.186, 171.466 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 1.850 |
| R-factor | 0.2035 |
| Rwork | 0.202 |
| R-free | 0.22510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.240 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.129 | 0.911 |
| Number of reflections | 43328 | 2842 |
| <I/σ(I)> | 5.4 | |
| Completeness [%] | 100.0 | |
| Redundancy | 11.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 298 | 21% PEG 5000 MME, 190 mM Na citrate (pH 6.6), 190 mM ammonium iodide, 3% (v/v) DMSO |
