3QCQ
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 110 |
| 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 | 123.718, 123.718, 47.062 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.089 - 2.501 |
| R-factor | 0.1815 |
| Rwork | 0.174 |
| R-free | 0.25120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.134 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| 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] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.123 | 0.055 | 0.471 |
| Number of reflections | 14515 | ||
| <I/σ(I)> | 10.6 | ||
| Completeness [%] | 99.8 | 99.7 | 100 |
| Redundancy | 10.7 | 10.6 | 8.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 323 | 1.9-2 M ammonium sulfate and 0.1 M tris pH 9 plus 15 - 30 % glycerol for freezing, VAPOR DIFFUSION, SITTING DROP, temperature 323K |
