3O9L
Design and optimisation 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 | IMAGE PLATE |
| Collection date | 2006-08-20 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.031, 90.366, 120.774 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.170 - 2.400 |
| R-factor | 0.24763 |
| Rwork | 0.245 |
| R-free | 0.30713 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.471 |
| 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] | 49.170 | 2.500 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.146 | 0.310 |
| Number of reflections | 21450 | |
| <I/σ(I)> | 3.5 | |
| Completeness [%] | 73.6 | 55 |
| Redundancy | 3.3 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.75 | 293 | 20-30% PEG 4000 0.6M KCL or NaCl, pH 4.75, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
