6HVI
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-05-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 103.036, 103.036, 255.012 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.770 - 1.960 |
R-factor | 0.1872 |
Rwork | 0.186 |
R-free | 0.20840 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.587 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.770 | 47.770 | 2.080 |
High resolution limit [Å] | 1.960 | 5.840 | 1.960 |
Rmerge | 0.103 | 0.025 | 1.005 |
Rmeas | 0.107 | 0.026 | 1.047 |
Number of reflections | 58353 | 2483 | 9216 |
<I/σ(I)> | 22.04 | 2.73 | |
Completeness [%] | 99.9 | 99.6 | 99.6 |
Redundancy | 12.981 | 11.48 | 12.589 |
CC(1/2) | 0.999 | 1.000 | 0.796 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.16M Monosaccharides, 30% GOL_P4K, 0.1M MOPS/Hepes pH 7.5 |