4WTU
Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 102.136, 102.136, 171.425 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.970 - 1.850 |
| R-factor | 0.1706 |
| Rwork | 0.169 |
| R-free | 0.19570 |
| Starting model (for MR) | 4frk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.228 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.6.0117) |
| Refinement software | REFMAC (5.6.0117) |
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 | 0.088 | 0.038 | |
| Total number of observations | 440197 | ||
| Number of reflections | 45811 | ||
| <I/σ(I)> | 15 | 2.3 | |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 9.6 | 9 | 9.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 298 | 21% PEG 5000 MME, 190 mM sodium citrate, 200 mM ammonium iodide |
