9CZ4

Crystal Structure (I) of human farnesyl pyrophosphate synthase in complex with a cryptic pocket ligand, CL03049

This is a non-PDB format compatible entry.

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	2014-09-14
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	111.040, 111.040, 73.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.659 - 2.400
Rwork	0.183
R-free	0.24160
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.660	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.051	0.948
Rmeas	0.058	1.103
Rpim	0.021	0.402
Number of reflections	18514	1342
<I/σ(I)>	17.5	1.8
Completeness [%]	99.4	99.1
Redundancy	7.2	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	295.15	0.08 M Sodium acetate (pH 4.6), 0.16 M Ammonium sulfate, 20% (w/v) PEG 4000, 20% (v/v) Glycerol