4ZPE
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-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 | 2005-03-01 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 104.124, 127.997, 76.738 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.890 - 1.700 |
R-factor | 0.1886 |
Rwork | 0.188 |
R-free | 0.20410 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
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 | 1.760 |
High resolution limit [Å] | 1.700 | 3.661 | 1.700 |
Rmerge | 0.044 | 0.032 | 0.254 |
Total number of observations | 328947 | ||
Number of reflections | 56154 | ||
<I/σ(I)> | 20 | 36.3 | 6 |
Completeness [%] | 99.1 | 95 | 100 |
Redundancy | 5.9 | 5.8 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.5M LITHIUM SULFATE, 0.1M HEPES BUFFER PH 7.50 |