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