4DWB

Crystal structure of Trypanosoma cruzi farnesyl diphosphate synthase in complex with [2-(n-pentylamino)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	2011-02-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	57.871, 57.871, 392.442
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.891 - 2.100
R-factor	0.221
Rwork	0.218
R-free	0.27890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4dwg
RMSD bond length	0.021
RMSD bond angle	1.778
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]	65.407	20.000	2.140
High resolution limit [Å]	2.100	5.660	2.100
Rmerge	0.113	0.057	0.509
Number of reflections	22705
<I/σ(I)>	8.9
Completeness [%]	93.2	75.4	98.2
Redundancy	7.6	6.3	6.7

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