4ZPF
BACE1 in complex with 8-(3-((1-aminopropan-2-yl)oxy)benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-01-05 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 103.720, 127.403, 77.024 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.350 - 1.800 |
R-factor | 0.1821 |
Rwork | 0.181 |
R-free | 0.20120 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | BUSTER-TNT (2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
Rmerge | 0.079 | 0.043 | 0.837 |
Total number of observations | 454732 | ||
Number of reflections | 47532 | ||
<I/σ(I)> | 15.3 | 65.4 | 1.7 |
Completeness [%] | 99.9 | 99.7 | 99.9 |
Redundancy | 9.6 | 10 | 7.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER, |