3QCY
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 160 |
| Detector technology | CCD |
| Collection date | 2008-10-10 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 123.674, 123.674, 47.128 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.706 - 2.200 |
| R-factor | 0.1814 |
| Rwork | 0.178 |
| R-free | 0.21220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.730 | 2.200 |
| Rmerge | 0.086 | 0.034 | 0.483 |
| Number of reflections | 21294 | ||
| <I/σ(I)> | 9.8 | ||
| Completeness [%] | 99.9 | 99.5 | 100 |
| Redundancy | 6.2 | 6 | 6.1 |
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 |
