6B04

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-20
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	187.440, 122.449, 68.761
Unit cell angles	90.00, 106.60, 90.00

Refinement procedure

Resolution	101.180 - 1.830
R-factor	0.1583
Rwork	0.157
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yv5
RMSD bond length	0.023
RMSD bond angle	2.061
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	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rmerge	0.057	0.029	0.704
Rmeas	0.067	0.034	0.820
Rpim	0.034	0.017	0.419
Number of reflections	131301	13291	13086
<I/σ(I)>	12.8
Completeness [%]	100.0	99.8	100
Redundancy	3.8	3.8	3.8
CC(1/2)		0.999	0.650

Crystallization Conditions

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