7QGE
H. SAPIENS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6,7,8-TETRABROMOBENZOTRIAZOLE (TBBt) 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 | 127.839, 127.839, 61.231 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.200 - 2.270 |
R-factor | 0.1728 |
Rwork | 0.171 |
R-free | 0.20540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3war |
RMSD bond length | 0.007 |
RMSD bond angle | 1.223 |
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] | 45.200 | 2.410 |
High resolution limit [Å] | 2.270 | 2.270 |
Rmeas | 0.115 | 1.749 |
Number of reflections | 24013 | 3783 |
<I/σ(I)> | 26.13 | 2.53 |
Completeness [%] | 99.8 | 99.5 |
Redundancy | 26.28 | 26.51 |
CC(1/2) | 1.000 | 0.845 |
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 |