4R6X

Plasmodium falciparum phosphoethanolamine methyltransferase D128A mutant in complex with S-adenosylhomocysteine and phosphoethanolamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1 2 1
Unit cell lengths	76.826, 43.652, 88.053
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	38.719 - 2.553
R-factor	0.2054
Rwork	0.203
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3UJ7
RMSD bond length	0.002
RMSD bond angle	0.585
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	38.719
High resolution limit [Å]	2.553
Number of reflections	17323
Completeness [%]	93.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				20% PEG-8000, 0.1 M sodium cacodylate, pH 6.5, 0.2 M sodium acetate, 20 mM tris(2-carboxyethyl)phosphine, 5 mM SAH, and 5 mM pEA