4CG8
Human choline kinase a1 in complex with compound 14
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 73 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 61.554, 61.554, 221.113 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.750 |
| R-factor | 0.20344 |
| Rwork | 0.203 |
| R-free | 0.22377 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.291 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.840 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.080 | 0.600 |
| Number of reflections | 44130 | |
| <I/σ(I)> | 22.4 | 6.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 15.1 | 15.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
