6HVH

Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1

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	103.060, 103.060, 254.825
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.770 - 2.360
R-factor	0.1969
Rwork	0.195
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.505
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]	47.770	47.770	2.500
High resolution limit [Å]	2.360	7.000	2.360
Rmerge	0.142	0.034	0.997
Rmeas	0.149	0.037	1.044
Number of reflections	33918	1487	5277
<I/σ(I)>	15.29		2.48
Completeness [%]	99.7	99.3	98.6
Redundancy	10.779	9.143	11.204
CC(1/2)	0.998	0.999	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	2% Tacsimate, 10% PEG3350, 0.1M MES/imidazole pH 7.0