3QAI
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3
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 | 2009-02-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.132, 86.295, 136.598 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.478 - 2.700 |
| R-factor | 0.2406 |
| Rwork | 0.236 |
| R-free | 0.29800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nbv |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.229 |
| 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] | 45.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.076 | 0.390 |
| Number of reflections | 27255 | |
| <I/σ(I)> | 9.8 | 1.3 |
| Completeness [%] | 98.5 | 98.5 |
| Redundancy | 4.1 | 4.38 |
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 |
