7PY9

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with (pyrrolidin-2-yl)methanol

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	50.254, 68.399, 118.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.260 - 2.030
R-factor	0.2027
Rwork	0.202
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zct
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.260	46.260	2.000
High resolution limit [Å]	1.890	5.630	1.890
Rmerge	0.044	0.023	1.782
Rmeas	0.054	0.028	2.189
Total number of observations	84529
Number of reflections	31019	1158	4964
<I/σ(I)>	10.79	41.14	0.53
Completeness [%]	97.7	97	96.4
Redundancy	2.725	2.723	2.718
CC(1/2)	0.999	0.999	0.184

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