7PVF

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-hydroxy-1lambda6-thietane-1,1-dione

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	50.680, 69.279, 118.081
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.570 - 2.330
R-factor	0.2107
Rwork	0.208
R-free	0.26490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.820	59.820	2.390
High resolution limit [Å]	2.310	8.960	2.310
Rmerge	0.058	0.072	0.596
Rmeas	0.082	0.101	0.843
Rpim	0.058	0.072	0.596
Total number of observations	45976	852	4183
Number of reflections	9210	468	898
<I/σ(I)>	5.1	12.4	0.9
Completeness [%]	83.8	77.2	80.5
Redundancy	1.6	1.8	1.5
CC(1/2)	0.960	0.872	0.504

Crystallization Conditions

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