7PVG

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with isonicotinic acid

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	50.126, 68.668, 117.654
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.310 - 2.270
R-factor	0.226
Rwork	0.225
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (v1.19)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.310	59.310	2.350
High resolution limit [Å]	2.270	9.090	2.270
Rmerge	0.111	0.074	1.099
Rmeas	0.129	0.087	1.273
Rpim	0.064	0.045	0.628
Total number of observations	37422	531	3385
Number of reflections	9628	174	934
<I/σ(I)>	6.4	15.3	1
Completeness [%]	99.3	95.9	97.9
Redundancy	3.9	3.1	3.9
CC(1/2)	0.992	0.993	0.413

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