5CUU

Crystal structure of Trypanosoma cruzi Vacuolar Soluble Pyrophosphatases in complex with bisphosphonate inhibitor BPH-1260

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	100.775, 102.630, 158.834
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.960
Rwork	0.194
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cuv
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.21)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	3.070
High resolution limit [Å]	2.960	6.350	2.960
Rmerge	0.062	0.023	0.500
Rmeas	0.070	0.027	0.565
Rpim	0.032	0.013	0.258
Total number of observations	78125
Number of reflections	17519
<I/σ(I)>	12.8
Completeness [%]	99.9	98.9	100
Redundancy	4.5	4.1	4.5
CC(1/2)		0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	magnesium sulfate heptahydrate, tri-sodium citrate dihydrate