7Q2V

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1-methylpyrrolidin-3-ol

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	2021-03-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96546
Spacegroup name	I 2 2 2
Unit cell lengths	50.268, 69.182, 117.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.230 - 1.960
R-factor	0.1939
Rwork	0.192
R-free	0.22390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.230	46.230	1.890
High resolution limit [Å]	1.779	5.186	1.779
Rmerge	0.033	0.021	0.951
Rmeas	0.038	0.025	1.113
Rpim	0.018	0.012	0.565
Total number of observations	72107	3376	3209
Number of reflections	14945	880	881
<I/σ(I)>	17.8	48.2	1.3
Completeness [%]	92.3	97.8	39.9
Redundancy	4.1	3.8	3.6
CC(1/2)	0.999	0.999	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	291.15	PEG 4000 19%, TRIS pH8 0.1M 6-7-8-9-10% Guanidine HCL 5-6-7% Glycerol