5JUZ

Crystal structure of human FPPS in complex with an allosteric inhibitor CL-06-057

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	110.900, 110.900, 77.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.420 - 2.400
R-factor	0.18285
Rwork	0.180
R-free	0.22718
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4qxs
RMSD bond length	0.023
RMSD bond angle	2.135
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]	78.420	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.098	0.931
Number of reflections	19304
<I/σ(I)>	14.1	2.3
Completeness [%]	99.8	99.4
Redundancy	9.3	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.6 M sodium phosphate, 0.6 M potassium phosphate, 25% glycerol, 0.075 M HEPES, pH 7.5