7MYI
BACE-1 in complex with compound #6
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 | 2011-10-09 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 86.156, 89.489, 131.474 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.930 - 1.250 |
| R-factor | 0.1411 |
| Rwork | 0.140 |
| R-free | 0.16570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6uvp |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.471 |
| 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] | 20.000 | 1.320 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.101 | 0.726 |
| Number of reflections | 275061 | 37955 |
| <I/σ(I)> | 8.9 | 2.5 |
| Completeness [%] | 98.6 | 94 |
| Redundancy | 7.2 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 100 mM sodium cacodylate pH 7.4, 12% PEG 8K, 200 mM ammonium sulfate |
