6WNY
Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15
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 | 2016-04-13 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.990 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 101.783, 101.783, 171.141 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.900 - 1.860 |
R-factor | 0.1693 |
Rwork | 0.168 |
R-free | 0.20940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | proprietary structure |
RMSD bond length | 0.011 |
RMSD bond angle | 1.036 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
High resolution limit [Å] | 1.860 | 4.010 | 1.860 |
Rmerge | 0.066 | 0.027 | 0.913 |
Rmeas | 0.071 | 0.030 | 0.990 |
Rpim | 0.026 | 0.011 | 0.377 |
Number of reflections | 44381 | 4677 | 4354 |
<I/σ(I)> | 8.3 | ||
Completeness [%] | 99.1 | 96.5 | 99.9 |
Redundancy | 7.1 | 6.9 | 6.7 |
CC(1/2) | 0.998 | 0.704 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.6 | 293 | 21% PEG 5000 MME, 190 mM ammonium iodide, 190 mM sodium citrate, 3% (v/v) DMSO |