4JLJ
Human dCK C4S-S74E mutant in complex with UDP and the F2.1.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE)
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 | 2013-01-31 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 41 |
| Unit cell lengths | 68.998, 68.998, 123.180 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.040 - 2.000 |
| R-factor | 0.18658 |
| Rwork | 0.184 |
| R-free | 0.23014 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qen |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.649 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.120 |
| High resolution limit [Å] | 0.000 | 2.000 |
| Rmerge | 0.065 | 0.665 |
| Number of reflections | 38798 | |
| <I/σ(I)> | 13.99 | 2.3 |
| Completeness [%] | 99.1 | 98.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285 | 0.9-1.5 M trisodium citrate dehydrate, 25 mM HEPES , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K |
