1P62
Structure of human dCK complexed with gemcitabine and ADP-MG
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2002-11-26 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 81.200, 81.200, 94.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.18171 |
| Rwork | 0.179 |
| R-free | 0.20700 * |
| Structure solution method | MAD |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.966 * |
| Data scaling software | XDS |
| Phasing software | SOLVE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.950 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.054 * | 0.533 * |
| Total number of observations | 326066 * | |
| Number of reflections | 27499 * | |
| <I/σ(I)> | 24.2 | 4.7 |
| Completeness [%] | 99.5 * | 99.4 * |
| Redundancy | 11.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 * | 20 * | 20%(w/v)PEG1K, 100mM magnesium acetate, 100mM TRIS, 5mM gemcitabine, 5mM ADP, 5mM MgCl2, 5mM DTT, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | enzyme | 12 (mg/ml) | |
| 2 | 1 | drop | 5 (mM) | ||
| 3 | 1 | drop | HEPES | 20 (mM) | pH7.5 |
| 4 | 1 | drop | dithiothreitol | 5 (mM) | |
| 5 | 1 | drop | gemcitabine | 100000 (nM) | |
| 6 | 1 | reservoir | trisodium citrate dihydrate | 0.95-1.0 (M) | |
| 7 | 1 | reservoir | HEPES | 100 (mM) | pH7.5 |
