5TMG
Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 3 |
Unit cell lengths | 139.999, 139.999, 139.999 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.010 - 2.200 |
R-factor | 0.1853 |
Rwork | 0.184 |
R-free | 0.21040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.330 |
Data reduction software | HKL-2000 |
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 | 2.250 |
High resolution limit [Å] | 2.200 | 5.420 | 2.200 |
Rmerge | 0.088 | 0.036 | 0.855 |
Number of reflections | 46684 | ||
<I/σ(I)> | 8 | ||
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 7 | 7.1 | 6 |
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 |