7PYC

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine

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	50.462, 69.329, 118.132
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.410 - 2.360
R-factor	0.2178
Rwork	0.216
R-free	0.25860
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]	46.405	46.405	2.268
High resolution limit [Å]	2.038	6.307	2.038
Rmerge	0.044	0.018	0.632
Rmeas	0.049	0.020	0.701
Rpim	0.020	0.009	0.299
Total number of observations	59423	2784	2917
Number of reflections	8793	512	876
<I/σ(I)>	19.6	62	2.3
Completeness [%]	91.5	98.5	40.3
Redundancy	5.8	5.4	5.7
CC(1/2)	1.000	1.000	0.975

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