3ZM9
The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 73 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 55.746, 121.214, 131.861 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 131.860 - 1.900 |
| R-factor | 0.20199 |
| Rwork | 0.201 |
| R-free | 0.22873 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.234 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 0.600 |
| Number of reflections | 69213 | |
| <I/σ(I)> | 10 | 2.3 |
| Completeness [%] | 97.2 | 83.9 |
| Redundancy | 5.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
