3Q9Y
Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 8.5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 5.2R |
Synchrotron site | ELETTRA |
Beamline | 5.2R |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-09-19 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.2 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.664, 45.910, 63.628 |
Unit cell angles | 90.00, 111.89, 90.00 |
Refinement procedure
Resolution | 35.100 - 1.800 |
R-factor | 0.1867 |
Rwork | 0.184 |
R-free | 0.24090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2pvr |
RMSD bond length | 0.024 |
RMSD bond angle | 1.867 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.470 | 54.473 | 1.880 |
High resolution limit [Å] | 1.780 | 5.630 | 1.780 |
Rmerge | 0.091 | 0.045 | 0.500 |
Rmeas | 0.054 | 0.609 | |
Rpim | 0.030 | 0.342 | |
Total number of observations | 3340 | 7893 | |
Number of reflections | 27533 | ||
<I/σ(I)> | 12.7 | 34.2 | 1.8 |
Completeness [%] | 91.2 | 97.1 | 62.4 |
Redundancy | 3.5 | 3.4 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 30% PEG 4000, 0.2M lithium sulfate, 0.1M TrisHCl, pH 8.5, vapor diffusion, sitting drop, temperature 293K |