6R08

T. cruzi FPPS in complex with 3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid

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	2017-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99985
Spacegroup name	P 61 2 2
Unit cell lengths	57.895, 57.895, 398.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.620 - 1.440
R-factor	0.192
Rwork	0.191
R-free	0.21300
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]	49.746	1.459
High resolution limit [Å]	1.435	1.435
Rmerge	0.053	4.737
Rmeas	0.055	4.863
Rpim	0.013	1.094
Number of reflections	74408	3629
<I/σ(I)>	23.1	0.6
Completeness [%]	100.0	100
Redundancy	18.7	19.5
CC(1/2)	1.000	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	80 mM MES: 8.5 mM ZnSO4: 19.42 % PEG MME 550: 15% glycerol