5HTZ
BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-03-30 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 86.353, 89.978, 131.636 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.100 - 1.950 |
R-factor | 0.1989 |
Rwork | 0.198 |
R-free | 0.23070 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
Rmerge | 0.099 | 0.037 | 0.711 |
Total number of observations | 353993 | ||
Number of reflections | 74098 | ||
<I/σ(I)> | 7.3 | 26.5 | 2.2 |
Completeness [%] | 91.2 | 99.7 | 27.3 |
Redundancy | 4.8 | 4.6 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 15% PEG 3350, 200MM NA/K TARTRATE, 100MM HEPES PH7 |