3QCS
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Detector technology | CCD |
Collection date | 2008-07-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 123.848, 123.848, 47.034 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.539 - 2.487 |
R-factor | 0.1822 |
Rwork | 0.174 |
R-free | 0.25110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.963 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] | 2.487 | 5.380 | 2.487 |
Rmerge | 0.091 | 0.052 | 0.484 |
Number of reflections | 14774 | ||
<I/σ(I)> | 12.6 | ||
Completeness [%] | 99.8 | 99.8 | 98.8 |
Redundancy | 10.2 | 10.6 | 6.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 1.9-2 M ammonium sulfate,0.1 M tris pH 9. and 5mM ATP 15-30% glycerol plus mother liquor mixed with inhibitor served as the cryo-protectant before being frozen in liquid nitrogen, VAPOR DIFFUSION, SITTING DROP, temperature 293K |