3NCA
X-ray structure of ketohexokinase in complex with a thieno pyridinol compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-07-03 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.942, 85.539, 137.528 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.840 - 2.602 |
| R-factor | 0.1953 |
| Rwork | 0.192 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nbv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.174 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.700 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.068 | |
| Number of reflections | 30467 | |
| <I/σ(I)> | 21 | 4 |
| Completeness [%] | 99.2 | |
| Redundancy | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 295 | 17% PEG 8K, 0.1M Na-Citrate, 0.2M Ammonium sulfate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
