3Q92
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.880, 86.073, 136.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.757 - 2.800 |
| R-factor | 0.207 |
| Rwork | 0.202 |
| R-free | 0.26320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nbv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.224 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.960 | 2.580 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.100 | 0.637 |
| Number of reflections | 31943 | |
| <I/σ(I)> | 8.1 | 1.6 |
| Completeness [%] | 92.0 | 91.9 |
| Redundancy | 5.16 | 5 |
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 |
