6R0B

T. cruzi FPPS in complex with 3-((4-(5-chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)methyl)-1H-indol-5-ol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00003
Spacegroup name	P 61 2 2
Unit cell lengths	58.094, 58.094, 396.952
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.310 - 1.612
R-factor	0.193
Rwork	0.191
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.900
Data reduction software	XDS (20180126)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.311	1.639
High resolution limit [Å]	1.612	1.612
Rmerge	0.092	3.595
Rmeas	0.095	3.703
Rpim	0.023	0.881
Number of reflections	52572	2540
<I/σ(I)>	16.9	0.7
Completeness [%]	98.9	100
Redundancy	18	17.5
CC(1/2)	1.000	0.318

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	80 mM MES: 4 mM ZnSO4: 12.36 % PEG MME 550: 11.57 % glycerol