3QA2
X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 2
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 | 2008-02-08 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 82.851, 86.546, 137.453 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.741 - 2.519 |
R-factor | 0.1981 |
Rwork | 0.196 |
R-free | 0.23690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nbv |
RMSD bond length | 0.008 |
RMSD bond angle | 1.187 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.093 | |
Number of reflections | 31612 | |
<I/σ(I)> | 17.2 | 1.5 |
Completeness [%] | 93.0 | 81.5 |
Redundancy | 4.5 | 2.8 |
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 |