5HEX
Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine
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 | 2010-11-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 66.032, 154.893, 114.825 |
| Unit cell angles | 90.00, 96.34, 90.00 |
Refinement procedure
| Resolution | 114.120 - 2.734 |
| R-factor | 0.193 |
| Rwork | 0.190 |
| R-free | 0.25170 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.205 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 114.120 | 3.000 |
| High resolution limit [Å] | 2.730 | 2.730 |
| Rmerge | 0.105 | 0.420 |
| Number of reflections | 59924 | |
| <I/σ(I)> | 12.3 | 3 |
| Completeness [%] | 98.9 | 96.1 |
| Redundancy | 4.1 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5 | 296 | protein conditions: 10mgs/mL, 50mM TRIS HCL, pH 7.5, 250mM NaCl, 2mM DTT, 2mM MgCl2. and 1mM cmpd30 Reservoir: 0.1M Na Citrate pH=5, 14% PEG 3350, 10 % ethylene glycol Cryo protectant 20% ethylene glycol in mother liquor |
