6IBY
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6
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 | 2015-07-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 102.532, 102.532, 253.658 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.530 - 2.510 |
R-factor | 0.1954 |
Rwork | 0.194 |
R-free | 0.23200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qpu |
RMSD bond length | 0.015 |
RMSD bond angle | 1.832 |
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] | 47.530 | 47.530 | 2.660 |
High resolution limit [Å] | 2.510 | 7.440 | 2.510 |
Rmerge | 0.213 | 0.061 | 0.930 |
Rmeas | 0.224 | 0.064 | 0.974 |
Number of reflections | 27877 | 1230 | 4368 |
<I/σ(I)> | 9.76 | 2.31 | |
Completeness [%] | 99.9 | 99.4 | 99.8 |
Redundancy | 10.738 | 9.176 | 11.204 |
CC(1/2) | 0.995 | 0.998 | 0.659 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 25% GOL-P4K, 0.12M Monosaccharides, Buffer System2, pH 7.0 |