6SI5

T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one

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	2018-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	58.061, 58.061, 396.793
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.132 - 2.097
R-factor	0.203
Rwork	0.200
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	XDS (20180126)
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]	66.132	2.133
High resolution limit [Å]	2.097	2.097
Rmerge	0.172	2.109
Rmeas	0.174	2.138
Rpim	0.030	0.344
Number of reflections	24665	1185
<I/σ(I)>	16.6	2.3
Completeness [%]	99.7	99.2
Redundancy	35.9	37.5
CC(1/2)	0.986	0.774

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