6R06

T. CRUZI FPPS IN COMPLEX WITH (3S,4S)-4-(3,4-dimethylphenoxy)-1-(prop-2-yn-1-yl)piperidin-3-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	2017-06-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 61 2 2
Unit cell lengths	58.065, 58.065, 397.506
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.286 - 1.559
R-factor	0.197
Rwork	0.195
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwg
RMSD bond length	0.010
RMSD bond angle	0.880
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]	50.286	1.586
High resolution limit [Å]	1.559	1.559
Rmerge	0.097	3.043
Rmeas	0.100	3.130
Rpim	0.024	0.731
Number of reflections	58053	2851
<I/σ(I)>	15.5	0.8
Completeness [%]	99.0	100
Redundancy	17.8	18.1
CC(1/2)	1.000	0.342

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