6R0A

T. cruzi FPPS in complex with 3-((4-(benzo[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	58.191, 58.191, 395.892
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.980 - 1.320
R-factor	0.199
Rwork	0.198
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.940
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]	65.982	1.340
High resolution limit [Å]	1.318	1.318
Rmerge	0.074	4.580
Rmeas	0.077	4.703
Rpim	0.018	1.056
Number of reflections	95142	4654
<I/σ(I)>	16.7	0.6
Completeness [%]	99.3	99.6
Redundancy	18.7	19
CC(1/2)	1.000	0.337

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