7QA7

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with Cyclopropanemethylamine

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)	0.9655
Spacegroup name	I 2 2 2
Unit cell lengths	50.197, 69.361, 118.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 2.360
R-factor	0.2014
Rwork	0.199
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.200	46.199	2.444
High resolution limit [Å]	2.360	6.138	2.360
Rmerge	0.066	0.029	1.463
Rmeas	0.075	0.033	1.606
Rpim	0.033	0.015	0.651
Total number of observations	51552	2263	1707
Number of reflections	8764	542	863
<I/σ(I)>	12.4	35.2	1
Completeness [%]	90.3	97.5	46.3
Redundancy	2	4.2	2
CC(1/2)	0.999	0.999	0.486

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