6QU3

Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	166.154, 150.561, 83.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.660 - 2.350
R-factor	0.20795
Rwork	0.206
R-free	0.24589
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f5m
RMSD bond length	0.004
RMSD bond angle	1.333
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.070	2.434
High resolution limit [Å]	2.350	2.350
Number of reflections	88344
<I/σ(I)>	10.8
Completeness [%]	99.9
Redundancy	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M carboxylic acids (sodium formate, ammonium acetate, sodium citrate tribasic dihydrate, sodium potassium tartrate tetrahydrate and sodium oxamate), buffer (0.1 M imidazole; MES monohydrate (acid)) and precipitant mix (40% v/v glycerol; 20% w/v PEG 4000).