7ZY5
Crystal structure of compound 2 bound to CK2alpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-23 |
Detector | AGILENT ATLAS CCD |
Wavelength(s) | 0.97930 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 64.740, 68.680, 332.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.650 - 1.820 |
R-factor | 0.1999 |
Rwork | 0.199 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5moh |
Data reduction software | XDS |
Data scaling software | Aimless (0.2.13) |
Phasing software | PHASER |
Refinement software | REFMAC (7.1.016) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.550 | 47.550 | 1.880 |
High resolution limit [Å] | 1.820 | 7.050 | 1.820 |
Rmerge | 0.051 | 0.019 | 0.681 |
Rmeas | 0.059 | 0.022 | 0.790 |
Rpim | 0.029 | 0.011 | 0.388 |
Total number of observations | 233850 | 4176 | 20720 |
Number of reflections | 63451 | 1161 | 5925 |
<I/σ(I)> | 16.9 | 54.3 | 1.8 |
Completeness [%] | 94.7 | 90.3 | 90.9 |
Redundancy | 3.7 | 3.6 | 3.5 |
CC(1/2) | 0.999 | 0.999 | 0.677 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 112.5mM Mes pH 6.5, 35% glycerol ethoxylate, 180 mM ammonium acetate |