4Q1N
Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-20 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 140.854, 140.854, 140.854 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.990 - 2.090 |
| R-factor | 0.1697 |
| Rwork | 0.169 |
| R-free | 0.18880 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.160 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.990 | 2.160 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Number of reflections | 55186 | |
| <I/σ(I)> | 16.7 | 3.7 |
| Completeness [%] | 99.9 | 100 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 298 | 20% PEG 4000, 0.6 M NaCl, 0.05M sodium citrate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
