3FEG
Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-03-06 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97243 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.994, 72.987, 62.397 |
Unit cell angles | 90.00, 117.76, 90.00 |
Refinement procedure
Resolution | 28.296 - 1.302 |
R-factor | 0.16 |
Rwork | 0.158 |
R-free | 0.19300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ig7 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.462 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 1.350 |
High resolution limit [Å] | 1.300 | 2.800 | 1.300 |
Rmerge | 0.040 | 0.027 | 0.559 |
Number of reflections | 92472 | ||
<I/σ(I)> | 14.4 | ||
Completeness [%] | 97.6 | 98 | 82.4 |
Redundancy | 3.6 | 3.7 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 291 | protein buffer: 0.01M Tris pH 8, 0.5M sodium chloride, 0.005M magnesium chloride, 0.01M DTT, 0.003M hemicholinium-3, 0.005M ADP; precipitant: 0.1M sodium cacodylate, 30% PEG-4000, 0.2M ammonium sulfate, VAPOR DIFFUSION, temperature 291K |