3QCX
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 160 |
Detector technology | CCD |
Collection date | 2008-12-11 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.1271 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 123.352, 123.352, 46.963 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.374 - 2.300 |
R-factor | 0.1841 |
Rwork | 0.179 |
R-free | 0.22520 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.353 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.077 | 0.037 | 0.537 |
Number of reflections | 18547 | ||
<I/σ(I)> | 12 | ||
Completeness [%] | 100.0 | 99.9 | 99.7 |
Redundancy | 4.9 | 5 | 4.3 |
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 |