3OAG
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 | 66.570, 93.633, 117.896 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.000 - 2.300 |
R-factor | 0.202 |
Rwork | 0.199 |
R-free | 0.25935 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.293 |
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] | 58.000 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.082 | |
Number of reflections | 28739 | |
<I/σ(I)> | 6.9 | |
Completeness [%] | 85.9 | 33.4 |
Redundancy | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.75 | 293 | 20-30% PEG4000 0.6M KCl or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K |