6N82

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	110.920, 110.920, 77.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.430 - 2.000
R-factor	0.17377
Rwork	0.172
R-free	0.20442
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4xqr
RMSD bond length	0.017
RMSD bond angle	1.867
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]	78.430	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.043	1.244
Rmeas	0.045	1.298
Rpim	0.013	0.365
Number of reflections	33080	1624
<I/σ(I)>	25.9	2.4
Completeness [%]	99.8	99
Redundancy	12.9	12.4
CC(1/2)	1.000	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1.36M tri-sodium citrate 15% (v/v) glycerol