7Q2I

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

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	50.382, 69.122, 118.029
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.710 - 1.870
R-factor	0.1961
Rwork	0.195
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.714	40.714	1.811
High resolution limit [Å]	1.706	4.977	1.706
Rmerge	0.035	0.028	0.909
Rmeas	0.040	0.031	1.016
Rpim	0.018	0.014	0.447
Total number of observations	91165	4296	4866
Number of reflections	17226	986	988
<I/σ(I)>	19.6	53.7	1.5
Completeness [%]	92.4	97	44.1
Redundancy	4.6	4.4	4.9
CC(1/2)	0.999	0.999	0.622

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