5KOT
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 | 2008-02-29 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 3 |
Unit cell lengths | 139.317, 139.317, 139.317 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.1784 |
Rwork | 0.177 |
R-free | 0.20270 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.332 |
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 | 2.150 |
High resolution limit [Å] | 2.100 | 5.180 | 2.100 |
Rmerge | 0.076 | 0.032 | 0.765 |
Total number of observations | 365276 | ||
Number of reflections | 52521 | ||
<I/σ(I)> | 9.8 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 7 | 7.1 | 6.3 |
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 2mM |