4CGA
Human choline kinase a1 in complex with compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 73 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 61.512, 61.512, 220.597 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 220.600 - 1.740 |
| R-factor | 0.21203 |
| Rwork | 0.211 |
| R-free | 0.25783 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.246 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.090 | 0.900 |
| Number of reflections | 44468 | |
| <I/σ(I)> | 16.4 | 1.7 |
| Completeness [%] | 99.3 | 95.4 |
| Redundancy | 8.8 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
