6IBX
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5
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 | 2015-08-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 102.782, 102.782, 254.440 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.650 - 2.110 |
R-factor | 0.1884 |
Rwork | 0.187 |
R-free | 0.21990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qpu |
RMSD bond length | 0.012 |
RMSD bond angle | 1.504 |
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] | 47.650 | 47.650 | 2.230 |
High resolution limit [Å] | 2.110 | 6.270 | 2.110 |
Rmerge | 0.101 | 0.026 | 0.992 |
Rmeas | 0.107 | 0.027 | 1.049 |
Number of reflections | 46675 | 2018 | 7261 |
<I/σ(I)> | 19.26 | 2.27 | |
Completeness [%] | 99.6 | 99.5 | 97.7 |
Redundancy | 10.442 | 9.442 | 9.37 |
CC(1/2) | 0.999 | 1.000 | 0.744 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 2% Tacsimate, 10% PEG3350, 0.1M MES/imidazole pH 7.0 |