6OAH

Crystal structure of human FPPS in complex with an allosteric inhibitor YF-02-78

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	PIXEL
Collection date	2019-02-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	111.330, 111.330, 70.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.720 - 2.200
R-factor	0.21046
Rwork	0.208
R-free	0.26041
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4h5c
RMSD bond length	0.012
RMSD bond angle	1.667
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.720	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.066	1.650
Rmeas	0.069	1.718
Rpim	0.019	0.475
Number of reflections	22715	1091
<I/σ(I)>	19.6	1.7
Completeness [%]	99.5	98.6
Redundancy	12.9	12.8
CC(1/2)	1.000	0.480

Crystallization Conditions

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