3MB7
Human CK2 catalytic domain in complex with a difurane derivative inhibitor (AMR)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-09-28 |
Detector | ADSC QUANTUM 4r |
Wavelength(s) | 0.933 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.661, 45.663, 63.923 |
Unit cell angles | 90.00, 111.26, 90.00 |
Refinement procedure
Resolution | 36.240 - 1.650 |
R-factor | 0.20669 |
Rwork | 0.203 |
R-free | 0.23861 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1pjk |
RMSD bond length | 0.008 |
RMSD bond angle | 1.362 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0044) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.240 | 1.700 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.040 | 0.604 |
Number of reflections | 34500 | |
<I/σ(I)> | 21 | 4.2 |
Completeness [%] | 90.2 | 60.4 |
Redundancy | 3.6 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 36 % polyethylene glycol 5000 monomethyl ether, 150 mM ammonium sulphate and 100 mM Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |