6HVJ
Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3
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 | 2014-11-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 103.129, 103.129, 254.438 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.790 - 2.280 |
R-factor | 0.2023 |
Rwork | 0.201 |
R-free | 0.23850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.594 |
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] | 47.790 | 47.790 | 2.420 |
High resolution limit [Å] | 2.280 | 6.780 | 2.280 |
Rmerge | 0.103 | 0.030 | 0.982 |
Rmeas | 0.108 | 0.032 | 1.040 |
Number of reflections | 37392 | 1625 | 5847 |
<I/σ(I)> | 17.07 | 2.09 | |
Completeness [%] | 99.8 | 99.2 | 98.8 |
Redundancy | 10.523 | 9.193 | 9.182 |
CC(1/2) | 0.999 | 0.999 | 0.670 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 2% Tacsimate, pH 7.0; 5% 2-propanol; 0.1M imidazole; 8% PEG3350 |