5OWL
Low salt structure of human protein kinase CK2alpha in complex with 3-aminopropyl-4,5,6,7-tetrabromobenzimidazol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9660 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 126.364, 126.364, 125.271 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.182 - 2.230 |
R-factor | 0.2114 |
Rwork | 0.210 |
R-free | 0.24880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5cqu |
RMSD bond length | 0.002 |
RMSD bond angle | 0.498 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.750 | 2.310 |
High resolution limit [Å] | 2.230 | 2.230 |
Rmerge | 0.091 | 2.437 |
Number of reflections | 49867 | 4898 |
<I/σ(I)> | 12.78 | 0.81 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 6 | 6.1 |
CC(1/2) | 0.426 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 1 MIKROLITER OF THE CK2ALPHA/INHIBITOR MIXTURE (COMPOSITION: 7 MG/ML CK2ALPHA ENZYME, 1 MILLIMOLAR INHIBITOR, 10 % DIMETHYL SULFOXIDE, 450 MM NACL, 22.5 MM TRIS/HCL, PH 8.5) WAS MIXED WITH 1 MIKROLITER RESERVOIR SOLUTION (COMPOSITION: 25 % PEG3350, 0.2 M AMMONIUM SULPHATE, 0.1 M BIS-TRIS BUFFER, PH 5.5) FOLLOWED BY VAPOUR DIFFUSION EQUILIBRATION AGAINST THE RESERVOIR SOLUTION. |