6HY1

Plasmodium falciparum spermidine synthase in complex with 5'-methylthioadenosine and N,N'-Bis(3-aminopropyl)-1,4-cyclohexanediamine after catalysis in crystal

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	199.870, 135.000, 48.570
Unit cell angles	90.00, 95.95, 90.00

Refinement procedure

Resolution	32.167 - 1.600
R-factor	0.177
Rwork	0.176
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.232
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]	111.680	111.680	1.590
High resolution limit [Å]	1.550	6.920	1.550
Rmerge	0.056	0.019	1.637
Rmeas	0.061	0.021	1.828
Number of reflections	175421	2103	7188
<I/σ(I)>	16.06	62.08	0.87
Completeness [%]	94.3	98.5	52.4
Redundancy	6.833	6.482	4.955
CC(1/2)	1.000	1.000	0.430

Crystallization Conditions

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