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 |