4K10

Crystal Structure of Leshmaniasis major Farnesyl diphosphate synthase in complex with 3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-27
Detector	RAYONIX MX-225
Wavelength(s)	0.97929
Spacegroup name	P 21 21 21
Unit cell lengths	60.168, 143.743, 194.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.470 - 2.300
R-factor	0.2352
Rwork	0.233
R-free	0.27600
RMSD bond length	0.010
RMSD bond angle	1.258
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.470	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.106	0.053	0.675
Number of reflections	69237
<I/σ(I)>	14.1
Completeness [%]	91.2	97.9	96.5
Redundancy	5.6	6.7	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG 3350 15-25%, 100 mM MES pH 6.5, 100-200 mM CaAcetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K