7PVE

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 4-bromo-1H-imidazole

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	50.497, 70.089, 118.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.970 - 2.390
R-factor	0.2014
Rwork	0.200
R-free	0.22900
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]	41.010	41.010	2.070
High resolution limit [Å]	2.010	9.010	2.010
Rmerge	0.077	0.046	1.118
Rmeas	0.100	0.058	1.499
Rpim	0.062	0.035	0.989
Total number of observations	47481	589	2886
Number of reflections	8630	255	844
<I/σ(I)>	6.5	17.2	1.2
Completeness [%]	84.6	77.9	78
Redundancy	2	2.3	1.9
CC(1/2)	0.991	0.995	0.158

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