8AEM
Structure of Compound 13 bound to CK2alpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER IMUS 3.0 MICROFOCUS |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-03-20 |
Detector | Bruker Platinum 135 |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.720, 45.886, 63.339 |
Unit cell angles | 90.00, 111.63, 90.00 |
Refinement procedure
Resolution | 36.190 - 1.600 |
R-factor | 0.1898 |
Rwork | 0.189 |
R-free | 0.21250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5clp |
RMSD bond length | 0.017 |
RMSD bond angle | 1.330 |
Data reduction software | PROTEUM PLUS |
Data scaling software | PROTEUM PLUS (2013/3) |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.190 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.068 | 0.335 |
Number of reflections | 41472 | 6885 |
<I/σ(I)> | 5.66 | 2.26 |
Completeness [%] | 99.6 | 99.6 |
Redundancy | 5.66 | 2.94 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate |