4E1E

Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-hexylamino)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	2011-11-11
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	58.575, 58.575, 393.933
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.969 - 2.650
R-factor	0.2351
Rwork	0.232
R-free	0.30820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dwg
RMSD bond length	0.008
RMSD bond angle	1.133
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.656	30.000	2.700
High resolution limit [Å]	2.650	7.160	2.650
Rmerge	0.105	0.050	0.473
Number of reflections	12287
<I/σ(I)>	12.7
Completeness [%]	95.7	61.6	99.8
Redundancy	14.2	9.1	13.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	PEG4000, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K