7F1G
BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-05-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.99987 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.438, 74.635, 106.763 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.170 - 1.500 |
R-factor | 0.2266 |
Rwork | 0.226 |
R-free | 0.24460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NONE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.458 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.170 | 1.750 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.037 | 0.480 |
Number of reflections | 77803 | 29017 |
<I/σ(I)> | 14.61 | |
Completeness [%] | 95.1 | 96.8 |
Redundancy | 2.9 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | not available |