8BI6
Crystal structure of human Choline Kinase A in complex with UNC0638
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.976250 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 132.033, 132.033, 168.988 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.450 - 2.400 |
| R-factor | 0.18072 |
| Rwork | 0.179 |
| R-free | 0.22085 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5eqp |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.697 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.450 | 1.690 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.060 | 0.422 |
| Rmeas | 0.065 | 0.456 |
| Number of reflections | 165115 | 3021 |
| <I/σ(I)> | 24.8 | 5.8 |
| Completeness [%] | 93.6 | |
| Redundancy | 10.8 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.5 | 294 | 22.5% PEG smear low molecular weight, 0.1M MES pH 6.5, 10% 2-propanol |
