9HSZ

Crystal structure of C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-aminopyridine

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	50.133, 70.736, 119.057
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.810 - 1.960
R-factor	0.2008
Rwork	0.200
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.695
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.810	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.092	0.990
Rmeas	0.102	1.106
Rpim	0.044	0.482
Total number of observations		5202
Number of reflections	28204	1066
<I/σ(I)>	8.8	1.1
Completeness [%]	98.7
Redundancy	4.9	4.9
CC(1/2)	0.991	0.530

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%