5JV1

Crystal structure of human FPPS in complex with an allosteric inhibitor CL-08-066

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	2016-04-21
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	111.050, 111.050, 76.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.660 - 2.300
R-factor	0.18376
Rwork	0.181
R-free	0.23153
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4qxs
RMSD bond length	0.023
RMSD bond angle	2.136
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0123)
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.660	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.982
Number of reflections	21646
<I/σ(I)>	21.3	3.1
Completeness [%]	99.5	98.4
Redundancy	9.6	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	25.5% PEG 8000, 0.17 M sodium acetate, 15% glycerol, 0.085 M sodium cacodylate, pH 6.5