7QD3

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

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)	0.96456
Spacegroup name	I 2 2 2
Unit cell lengths	50.698, 68.653, 117.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.960 - 2.430
R-factor	0.2292
Rwork	0.227
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.960	58.960	2.520
High resolution limit [Å]	2.430	9.080	2.430
Rmerge	0.118	0.047	1.067
Rmeas	0.131	0.055	1.189
Rpim	0.056	0.027	0.514
Total number of observations	41491	709	1503
Number of reflections	7936	170	767
<I/σ(I)>	9.8	26.5	1.4
Completeness [%]	98.5	94.5	94.9
Redundancy	2	4.2	2
CC(1/2)	0.996	0.996	0.567

Crystallization Conditions

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