4DWG

Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-heptylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-30
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	58.173, 58.173, 391.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.889 - 2.010
R-factor	0.2053
Rwork	0.202
R-free	0.26600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1yhl
RMSD bond length	0.020
RMSD bond angle	1.861
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.304	50.000	2.040
High resolution limit [Å]	2.010	5.450	2.010
Rmerge	0.080	0.043	0.346
Number of reflections	27252
<I/σ(I)>	14.2
Completeness [%]	97.8	91.8	98.7
Redundancy	5.6	6	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	12.5 mg/mL protein in 250 uM inhibitor, 250 uM IPP, 1 mM magnesium chloride, mother liquor: 100 mM sodium acetate, pH 4.6-5.2, 200 mM ammonium sulfate, 2-10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K