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