7A49
Crystal structure of human protein kinase CK2alpha (CSNK2A1 gene product) in complex with the ATP-competitive inhibitor 6-bromo-5-chloro-1H-triazolo[4,5-b]pyridine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-13 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976251 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 127.564, 127.564, 124.599 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 89.130 - 2.030 |
R-factor | 0.1896 |
Rwork | 0.189 |
R-free | 0.21590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2pvr |
RMSD bond length | 0.002 |
RMSD bond angle | 0.502 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.135 | 2.136 |
High resolution limit [Å] | 2.028 | 2.028 |
Rmerge | 0.077 | 1.827 |
Rmeas | 0.080 | 1.892 |
Rpim | 0.022 | 0.525 |
Number of reflections | 60321 | 3018 |
<I/σ(I)> | 17.9 | 1.3 |
Completeness [%] | 90.0 | 31.7 |
Redundancy | 13.1 | 12.7 |
CC(1/2) | 1.000 | 0.563 |
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. |