7ZI2
Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 68.836, 68.836, 123.656 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.720 - 2.180 |
| R-factor | 0.2041 |
| Rwork | 0.201 |
| R-free | 0.26160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kcg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.581 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.140 | 60.170 | 2.220 |
| High resolution limit [Å] | 2.180 | 5.920 | 2.180 |
| Rmeas | 0.126 | 0.061 | 1.959 |
| Rpim | 0.038 | 0.020 | 0.581 |
| Total number of observations | 174047 | 8357 | 9110 |
| Number of reflections | 16221 | 940 | 810 |
| <I/σ(I)> | 10.1 | 23.4 | 1.1 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 10.7 | 8.9 | 11.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 285 | 0.9 M Sodium Citrate, 60 mM HEPES pH 7.5 |
