5KOS
Discovery of TAK-272: A Novel, Potent and Orally Active Renin In-hibitor
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 | 2007-10-25 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 3 |
Unit cell lengths | 137.077, 137.077, 137.077 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.410 |
R-factor | 0.1869 |
Rwork | 0.185 |
R-free | 0.22980 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.282 |
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] | 50.000 | 50.000 | 2.460 |
High resolution limit [Å] | 2.400 | 5.920 | 2.400 |
Rmerge | 0.099 | 0.041 | 0.769 |
Total number of observations | 203475 | ||
Number of reflections | 33502 | ||
<I/σ(I)> | 8.8 | ||
Completeness [%] | 99.8 | 98.2 | 100 |
Redundancy | 6.1 | 5.8 | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 23% PEG600, 100 mM citrate, Buffer: 25 mM Tris pH 7.9, 150 mM NaCl, ligand was soaked for 18h at 5mM |