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 |