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 |
