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 |