4CG9
Human choline kinase a1 in complex with compound 12
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 73 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 61.080, 61.080, 220.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.080 - 1.830 |
| R-factor | 0.22991 |
| Rwork | 0.229 |
| R-free | 0.25618 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g15 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.324 |
| 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] | 61.080 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.100 | 0.550 |
| Number of reflections | 37763 | |
| <I/σ(I)> | 10.3 | 2.2 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 6.4 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
