4RA4
Crystal Structure of Human Protein Kinase C Alpha in Complex with Compound 28 ((R)-6-((3S,4S)-1,3-Dimethyl-piperidin-4-yl)-7-(2-fluoro-phenyl)-4-methyl-2,10-dihydro-9-oxa-1,2,4a-triaza-phenanthren-3-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-11-21 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.412, 44.468, 85.502 |
Unit cell angles | 90.00, 114.72, 90.00 |
Refinement procedure
Resolution | 40.770 - 2.630 |
R-factor | 0.1898 |
Rwork | 0.186 |
R-free | 0.26350 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.230 |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER (2.9.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.670 | 2.810 |
High resolution limit [Å] | 2.630 | 2.610 |
Rmerge | 0.077 | |
Number of reflections | 11659 | |
<I/σ(I)> | 13.8 | 3.2 |
Completeness [%] | 99.6 | |
Redundancy | 4.3 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.5 | 290 | 25%(w/v) PEG 3350, 0.1M Bis-Tris, 0.2M magnesium chloride, pH 5.5, VAPOR DIFFUSION, temperature 290K |