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