5QPF

PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000478a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	57.900, 57.900, 395.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.744 - 1.500
R-factor	0.215
Rwork	0.213
R-free	0.24830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1yhk
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	98.820	98.820	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.122	0.046	2.130
Rmeas	0.126	0.048	2.228
Rpim	0.030	0.013	0.648
Total number of observations	1078620	13790	54921
Number of reflections	65050
<I/σ(I)>	12.9	37	1.4
Completeness [%]	100.0	100	100
Redundancy	16.6	14.2	11.8
CC(1/2)	0.999	0.998	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	80 mM MES, 4 mM ZnSO4, 12.36% w/v PEG MME 550, 11.57% v/v glycerol