5SZ9
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-02 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 140.129, 140.129, 140.129 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.010 - 2.850 |
| R-factor | 0.1867 |
| Rwork | 0.184 |
| R-free | 0.23220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.301 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.010 | 50.000 | 2.930 |
| High resolution limit [Å] | 2.850 | 6.520 | 2.850 |
| Rmerge | 0.101 | 0.044 | 0.515 |
| Number of reflections | 21674 | ||
| <I/σ(I)> | 8.4 | ||
| Completeness [%] | 99.9 | 98.9 | 99.8 |
| Redundancy | 5.5 | 5.2 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 23% PEG600, 0.06M citrate, 0.04M citric acid |
