5FTG
Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 60.650, 60.650, 220.404 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.480 - 1.450 |
| R-factor | 0.17367 |
| Rwork | 0.197 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.231 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.000 | 1.530 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.060 | 0.670 |
| Number of reflections | 74167 | |
| <I/σ(I)> | 34.8 | 5 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 23.2 | 14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.5 |
