3SFC
Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.072250 |
| Spacegroup name | P 21 3 |
| Unit cell lengths | 138.794, 138.794, 138.794 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.070 - 2.100 |
| R-factor | 0.2122 |
| Rwork | 0.211 |
| R-free | 0.24280 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.270 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.340 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.159 | 0.779 |
| Number of reflections | 51036 | |
| <I/σ(I)> | 3.3 | 1 |
| Completeness [%] | 98.2 | 99.5 |
| Redundancy | 2.5 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 298 | 0.05M CITRATE, 10-12% PEG3350, 0.6M NACL, 20 MG/ML RENIN, VAPOUR DIFFUSION, HANGING DROP, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.5 |
