6IBZ
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7
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 | 103.046, 103.046, 253.938 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.740 - 2.440 |
R-factor | 0.194 |
Rwork | 0.192 |
R-free | 0.23350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qpu |
RMSD bond length | 0.011 |
RMSD bond angle | 1.517 |
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] | 47.740 | 47.740 | 2.590 |
High resolution limit [Å] | 2.440 | 7.240 | 2.440 |
Rmerge | 0.153 | 0.036 | 0.928 |
Rmeas | 0.161 | 0.038 | 0.975 |
Total number of observations | 326477 | ||
Number of reflections | 30561 | 1341 | 4802 |
<I/σ(I)> | 13.84 | 2.59 | |
Completeness [%] | 99.9 | 99.2 | 99.5 |
Redundancy | 10.683 | 9.074 | 10.807 |
CC(1/2) | 0.998 | 0.999 | 0.721 |
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 |