6R09

T. cruzi FPPS in complex with 2-(4-((1H-indol-3-yl)methyl)piperazin-1-yl)benzo[d]thiazole

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	2018-09-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 61 2 2
Unit cell lengths	58.105, 58.105, 397.072
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.179 - 1.280
R-factor	0.21
Rwork	0.209
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.930
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]	66.179	1.300
High resolution limit [Å]	1.278	1.278
Rmerge	0.103	4.077
Rmeas	0.106	4.191
Rpim	0.025	0.960
Number of reflections	96670	5120
<I/σ(I)>	11.7	0.7
Completeness [%]	92.3	100
Redundancy	18.6	18.6
CC(1/2)	0.998	0.462

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