6B06

Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with IPP and [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	187.219, 122.646, 68.145
Unit cell angles	90.00, 107.05, 90.00

Refinement procedure

Resolution	101.170 - 2.600
R-factor	0.1867
Rwork	0.184
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yv5
RMSD bond length	0.015
RMSD bond angle	1.818
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]	101.170	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.107	0.054	0.765
Rmeas	0.126	0.065	0.927
Rpim	0.066	0.035	0.517
Number of reflections	44753	4525	4444
<I/σ(I)>	9.7
Completeness [%]	99.8	99.3	99.6
Redundancy	3.6	3.4	3
CC(1/2)		0.997	0.597

Crystallization Conditions

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