6I1N

Plasmodium falciparum spermidine synthase in complex with N-(3-aminopropyl)-trans-cyclohexane-1,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9299
Spacegroup name	C 1 2 1
Unit cell lengths	197.752, 134.877, 48.647
Unit cell angles	90.00, 95.01, 90.00

Refinement procedure

Resolution	48.460 - 1.850
R-factor	0.192435484172
Rwork	0.191
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.461	48.461	1.850
High resolution limit [Å]	1.800	8.040	1.800
Rmerge	0.060	0.014	1.515
Rmeas	0.069	0.017	1.766
Number of reflections	116743	1329	8388
<I/σ(I)>	12.21	57.7	0.77
Completeness [%]	99.5	98.2	97.5
Redundancy	3.807	3.728	3.738
CC(1/2)	0.999	1.000	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	293	25% PEG 3350, 0.1M ammonium sulfate, 0.1M 2-(N-morpholino) ethanesulfonic acid, pH 5.6