5QPN

PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000576a

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	58.133, 58.133, 395.329
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.345 - 1.450
R-factor	0.2096
Rwork	0.209
R-free	0.22890
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]	197.650	197.650	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.143	0.053	2.190
Rmeas	0.147	0.055	2.300
Rpim	0.036	0.014	0.695
Total number of observations	1169762	15193	56799
Number of reflections	72358
<I/σ(I)>	12.9	31.4	2
Completeness [%]	100.0	100	100
Redundancy	16.2	14.3	10.9
CC(1/2)	0.999	0.998	0.523

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