7PYA

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-Hydroxyazetidine 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	50.189, 68.919, 118.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.570 - 2.200
R-factor	0.2272
Rwork	0.226
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.570	40.570	2.170
High resolution limit [Å]	2.040	6.080	2.040
Rmerge	0.050	0.020	1.195
Rmeas	0.064	0.024	2.584
Total number of observations	58814
Number of reflections	24219	892	3929
<I/σ(I)>	9.66	42.95	0.42
Completeness [%]	96.5	94	96.2
Redundancy	2.428	2.536	2.394
CC(1/2)	0.999	0.999	0.150

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