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 |