6B07

Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with [1-phosphono-2-(1-propylpyridin-2-yl)ethyl]phosphonic acid (inhibitor 1d)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	186.913, 122.579, 69.064
Unit cell angles	90.00, 106.51, 90.00

Refinement procedure

Resolution	101.180 - 1.980
R-factor	0.1728
Rwork	0.171
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yv5
RMSD bond length	0.020
RMSD bond angle	1.915
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]	101.180	50.000	2.050
High resolution limit [Å]	1.980	4.260	1.980
Rmerge	0.069	0.028	0.536
Rmeas	0.080	0.033	0.643
Rpim	0.041	0.017	0.351
Number of reflections	99585	10467	8451
<I/σ(I)>	9.3
Completeness [%]	96.0	99.5	82
Redundancy	3.7	3.8	3.1
CC(1/2)		0.999	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		295	20% PEG3350, 0.2 M sodium formate