7T78
CRYSTAL STRUCTURE OF GLUCOKINASE (HEXOKINASE 4) COMPLEXED WITH LIGAND DIETHYL ({2-[3-(4-METHANESULFONYLPHENO XY)-5-{[(2S)-1-METHOXYPROPAN-2-YL]OXY}BENZAMIDO]-1,3-THIAZ OL-4-YL}METHYL)PHOSPHONATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-18 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | .97872 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 76.370, 83.700, 84.970 |
| Unit cell angles | 90.00, 100.38, 90.00 |
Refinement procedure
| Resolution | 43.830 - 2.400 |
| R-factor | 0.1871 |
| Rwork | 0.185 |
| R-free | 0.22170 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.830 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.662 | |
| Rmeas | 0.094 | 0.025 |
| Number of reflections | 41325 | 484 |
| <I/σ(I)> | 15.4 | 3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.6 | 4.7 |
| CC(1/2) | 0.997 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | PEG 600, Hepes pH 7.5 |
