9HSQ

Crystal structure of C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-(aminomethyl)pyridin-2-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.965459
Spacegroup name	I 2 2 2
Unit cell lengths	50.308, 69.725, 119.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.350 - 1.770
R-factor	0.2143
Rwork	0.213
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.803
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.350	1.859
High resolution limit [Å]	1.770	1.770
Number of reflections	36281	1263
<I/σ(I)>	1.32
Completeness [%]	91.8
Redundancy	3.5
CC(1/2)	1.000	0.296

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	PEG 3350 11.5%, NaF 210 mM, Glycerol 5.8%, MnCl2 15mM, 1,3 propandiol 3%