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 |