7QGD
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE AT PH 8.5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.91170 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 129.538, 129.538, 60.891 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.800 - 2.300 |
R-factor | 0.1811 |
Rwork | 0.179 |
R-free | 0.22060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3war |
RMSD bond length | 0.007 |
RMSD bond angle | 1.186 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.800 | 2.440 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmeas | 0.114 | 0.873 |
Number of reflections | 23379 | 3731 |
<I/σ(I)> | 27.73 | 4.24 |
Completeness [%] | 99.2 | 99.4 |
Redundancy | 25.4 | 26.1 |
CC(1/2) | 0.999 | 0.935 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | 20 mM sodium formate, 20 mM ammonium acetate, 20 mM sodium citrate tribasic dihydrate, 20 mM sodium potassium tartrate tetrahydrate, 20 mM sodium oxamate, 20% polyethylene glycol 550 monomethyl ester, 10% polyethylene glycol 20 000, and 0.1 M buffering solution of Tris/BICINE pH 8.5 |