5EQE
Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU ULTRAX 18 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-10-06 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.671, 120.878, 131.208 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.400 |
Rwork | 0.225 |
R-free | 0.26260 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNX |
Refinement software | CNS |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.400 |
Number of reflections | 35538 |
<I/σ(I)> | 19.5 |
Completeness [%] | 98.7 |
Redundancy | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M sodium formate, 8-12% PEG 3350 |