5AFV
Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M-F |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.129, 120.180, 132.393 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 132.390 - 2.250 |
| R-factor | 0.22548 |
| Rwork | 0.224 |
| R-free | 0.26745 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.544 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.060 | 0.670 |
| Number of reflections | 43397 | |
| <I/σ(I)> | 34.8 | 5 |
| Completeness [%] | 99.9 | 99.4 |
| Redundancy | 23.2 | 14 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | PH 8.5 |
