6N7Y

Crystal structure of human FPPS in complex with an allosteric inhibitor MIT-01-102

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	2017-06-15
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	111.240, 111.240, 77.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.660 - 2.000
R-factor	0.17544
Rwork	0.174
R-free	0.20244
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4xqr
RMSD bond length	0.015
RMSD bond angle	1.733
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]	78.660	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.047	1.385
Rmeas	0.049	1.447
Rpim	0.014	0.415
Number of reflections	33209	1628
<I/σ(I)>	23.2	1.9
Completeness [%]	99.8	99.3
Redundancy	13	11.9
CC(1/2)	0.999	0.826

Crystallization Conditions

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