6IC0
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4
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 | 2015-06-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 101.942, 101.942, 251.653 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.240 - 2.600 |
R-factor | 0.1938 |
Rwork | 0.191 |
R-free | 0.25470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qpu |
RMSD bond length | 0.014 |
RMSD bond angle | 1.757 |
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] | 47.240 | 47.240 | 2.760 |
High resolution limit [Å] | 2.600 | 7.700 | 2.600 |
Rmerge | 0.146 | 0.035 | 0.980 |
Rmeas | 0.152 | 0.037 | 1.022 |
Number of reflections | 24697 | 1095 | 3883 |
<I/σ(I)> | 16.05 | 2.78 | |
Completeness [%] | 99.9 | 99.1 | 99.9 |
Redundancy | 12.725 | 10.644 | 12.66 |
CC(1/2) | 0.998 | 0.999 | 0.760 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2% Tacsimate, pH7.0; 5% 2-propanol; 0.1M imidazole; 8% PEG3350 |