6N83

Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02037

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	2018-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	111.080, 111.080, 76.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.670 - 2.000
R-factor	0.18802
Rwork	0.186
R-free	0.21745
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4xqr
RMSD bond length	0.014
RMSD bond angle	1.669
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	111.080	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.043	1.375
Rmeas	0.045	1.431
Rpim	0.013	0.392
Number of reflections	32849	1609
<I/σ(I)>	25.7	2.2
Completeness [%]	99.3	99
Redundancy	13	13.1
CC(1/2)	0.999	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.08 M TrisHCl ph 8.5, 1.6 M Ammonium phosphate, 20% (v/v) glycerol