3OAD
Design and optimization of new piperidines as renin inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-08-20 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.666, 93.405, 118.271 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.100 - 2.170 |
R-factor | 0.21713 |
Rwork | 0.213 |
R-free | 0.29064 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.506 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.100 | 2.300 |
High resolution limit [Å] | 2.170 | 2.170 |
Rmerge | 0.080 | |
Number of reflections | 35174 | |
<I/σ(I)> | 7.8 | |
Completeness [%] | 87.5 | 37.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.75 | 20-30% PEG 4000 0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP |