7Q2L

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 3-Aminopyrrolidin-2-one 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	50.350, 68.795, 118.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.150 - 2.120
R-factor	0.2003
Rwork	0.198
R-free	0.24750
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]	59.150	59.150	1.981
High resolution limit [Å]	1.846	5.657	1.846
Rmerge	0.058	0.027	1.260
Rmeas	0.066	0.031	1.411
Rpim	0.030	0.014	0.624
Total number of observations	61447	2854	3363
Number of reflections	11535	685	687
<I/σ(I)>	12.7	37.8	1.2
Completeness [%]	89.7	98.1	52.3
Redundancy	4.5	4.2	4.9
CC(1/2)	0.999	0.999	0.537

Crystallization Conditions

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