7Q9W

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-(aminomethyl)pyridin-2-amine

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	50.593, 68.715, 117.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.270 - 1.800
R-factor	0.1768
Rwork	0.175
R-free	0.20840
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]	59.270	59.267	1.867
High resolution limit [Å]	1.803	4.768	1.803
Rmerge	0.043	0.024	1.116
Rmeas	0.048	0.027	1.247
Rpim	0.021	0.012	0.547
Total number of observations	110445	5404	3713
Number of reflections	19136	1128	1881
<I/σ(I)>	17	49	1.3
Completeness [%]	92.7	98.6	46.4
Redundancy	2	4.8	2
CC(1/2)	0.999	0.999	0.511

Crystallization Conditions

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