9HST

Crystal structure of C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with piperazin-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-07
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96577
Spacegroup name	I 2 2 2
Unit cell lengths	50.480, 69.940, 118.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.240 - 2.390
R-factor	0.2246
Rwork	0.223
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.826
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.240	2.480
High resolution limit [Å]	2.390	2.390
Rmerge	0.112	2.178
Rmeas	0.119	2.304
Rpim	0.039	0.745
Total number of observations		8354
Number of reflections	16062	880
<I/σ(I)>	13.1	1
Completeness [%]	99.9
Redundancy	9	9.5
CC(1/2)	0.999	0.516

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%