7Q2M

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with but-3-yn-2-amine 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 PILATUS 2M
Wavelength(s)	0.96546
Spacegroup name	I 2 2 2
Unit cell lengths	50.300, 68.991, 117.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.640 - 2.080
R-factor	0.2101
Rwork	0.209
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.640	2.154
High resolution limit [Å]	2.080	2.080
Rmerge	0.050
Number of reflections	12612	12612
<I/σ(I)>	17.18
Completeness [%]	99.4
Redundancy	5.2
CC(1/2)	0.999	0.999

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%