6QU4

Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9685
Spacegroup name	P 21 21 2
Unit cell lengths	150.584, 165.088, 83.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.020 - 2.750
R-factor	0.22029
Rwork	0.218
R-free	0.25694
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f5m
RMSD bond length	0.006
RMSD bond angle	1.422
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0241)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.020	2.848
High resolution limit [Å]	2.750	2.750
Number of reflections	50992
<I/σ(I)>	9.5
Completeness [%]	93.0
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.1M carboxylic acids (sodium formate, ammonium acetate, sodium citrate tribasic dihydrate, sodium 154 potassium tartrate tetrahydrate and sodium oxamate), buffer system 1 (0.1 M imidazole; MES 155 monohydrate (acid)) and precipitant mix 3 (40% v/v glycerol; 20% w/v PEG 4000)