5WBR
Structure of human Ketohexokinase complexed with hits from fragment screening
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 | PIXEL |
| Collection date | 2013-05-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.190, 86.160, 137.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.260 - 2.580 |
| R-factor | 0.2063 |
| Rwork | 0.204 |
| R-free | 0.24150 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3nbv |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.255 | 38.255 | 2.720 |
| High resolution limit [Å] | 2.580 | 8.150 | 2.580 |
| Rmerge | 0.012 | 2.500 | |
| Rmeas | 0.118 | 0.014 | 2.709 |
| Rpim | 0.045 | 0.005 | 1.035 |
| Total number of observations | 210546 | 6974 | 30965 |
| Number of reflections | 31956 | ||
| <I/σ(I)> | 17.4 | 98.8 | 0.8 |
| Completeness [%] | 99.8 | 98.5 | 100 |
| Redundancy | 6.6 | 6.3 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 293 | 17% PEG 8k, 0.1M Na-Citrate, 0.2M Ammonium sulfate, pH 4.5 |
