6SHV

T. cruzi FPPS in complex with 5-(4-fluorophenoxy)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	58.213, 58.213, 398.308
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.978 - 1.808
R-factor	0.197
Rwork	0.196
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.978	1.839
High resolution limit [Å]	1.808	1.808
Rmerge	0.099	1.223
Rmeas	0.103	1.277
Rpim	0.030	0.361
Number of reflections	38338	1850
<I/σ(I)>	15.1	2.1
Completeness [%]	100.0	100
Redundancy	12.3	12.2
CC(1/2)	0.998	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	80 mM MES: 4.0 mM ZnSO4: 12.36 % PEG MME 550: 11.57% glycerol