7Q3W

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with (R)-2-Aminobutanamide hydrochloride

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	50.918, 69.002, 116.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.400 - 1.750
R-factor	0.1907
Rwork	0.190
R-free	0.20620
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]	59.396	59.396	1.591
High resolution limit [Å]	1.421	4.670	1.421
Rmerge	0.056	0.033	1.024
Rmeas	0.065	0.038	1.148
Rpim	0.032	0.019	0.510
Total number of observations	105773	5164	5986
Number of reflections	20816	1202	1203
<I/σ(I)>	14.5	41.2	1.4
Completeness [%]	92.6	98.8	78.9
Redundancy	4.4	4.3	5
CC(1/2)	0.988	0.987	0.537

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%