4Q18
Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-11-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9785 |
| Spacegroup name | P 41 |
| Unit cell lengths | 68.750, 68.750, 122.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.970 - 2.000 |
| R-factor | 0.18485 |
| Rwork | 0.183 |
| R-free | 0.21613 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4jln |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.656 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.100 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 38119 | |
| <I/σ(I)> | 13.6 | 2.75 |
| Completeness [%] | 99.4 | 99.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285 | 1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K |
