4R6W

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

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	2014-06-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 1 2 1
Unit cell lengths	77.171, 44.062, 89.147
Unit cell angles	90.00, 108.09, 90.00

Refinement procedure

Resolution	30.394 - 1.589
R-factor	0.1607
Rwork	0.159
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uj7
RMSD bond length	0.007
RMSD bond angle	1.026
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	30.394
High resolution limit [Å]	1.589
Number of reflections	76287
Completeness [%]	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	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 pCho, VAPOR DIFFUSION, HANGING DROP, temperature 277K