7MYU
BACE-1 in complex with compound #22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-03-14 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.516, 90.540, 131.082 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.940 |
| R-factor | 0.1869 |
| Rwork | 0.187 |
| R-free | 0.22640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6uvp |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.179 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.000 | 2.040 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.155 | 0.708 |
| Number of reflections | 76824 | 11029 |
| <I/σ(I)> | 7.8 | 2.5 |
| Completeness [%] | 99.7 | 99.5 |
| Redundancy | 7.2 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100mM sodium cacodylate pH 7.4, 12% PEG 8K, 200mM ammonium sulfate |
