3MB6
Human CK2 catalytic domain in complex with a difurane derivative inhibitor (CPA)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-07 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0722 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.776, 45.787, 63.673 |
| Unit cell angles | 90.00, 111.65, 90.00 |
Refinement procedure
| Resolution | 19.770 - 1.750 |
| R-factor | 0.18621 |
| Rwork | 0.182 |
| R-free | 0.22887 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pjk |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.485 |
| 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] | 19.840 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.050 | 0.408 |
| Number of reflections | 31145 | |
| <I/σ(I)> | 17.2 | 2.9 |
| Completeness [%] | 97.1 | 86.9 |
| Redundancy | 3.6 | 3.6 |
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 |
