7ZYD
Structure of Compound 6 Bound to CK2alpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-25 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.917310 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.720, 45.895, 63.501 |
Unit cell angles | 90.00, 111.66, 90.00 |
Refinement procedure
Resolution | 36.230 - 1.404 |
R-factor | 0.1987 |
Rwork | 0.198 |
R-free | 0.21390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5moh |
RMSD bond length | 0.019 |
RMSD bond angle | 1.420 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.4) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.230 | 1.408 |
High resolution limit [Å] | 1.404 | 1.404 |
Rmerge | 0.037 | 0.446 |
Rmeas | 0.044 | 0.346 |
Rpim | 0.024 | 0.192 |
Total number of observations | 200877 | 54124 |
Number of reflections | 61404 | 17371 |
<I/σ(I)> | 16.1 | 3.4 |
Completeness [%] | 99.7 | 99.5 |
Redundancy | 3.3 | 2.8 |
CC(1/2) | 0.998 | 0.907 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate |