7PUI

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-pyridineboronic 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	50.401, 69.078, 117.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.590 - 2.080
R-factor	0.2123
Rwork	0.211
R-free	0.24090
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 (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.590	59.590	2.140
High resolution limit [Å]	2.080	9.060	2.080
Rmerge	0.088	0.059	1.322
Rmeas	0.100	0.068	1.502
Rpim	0.046	0.033	0.695
Total number of observations	56095	730	3489
Number of reflections	12538	181	1106
<I/σ(I)>	8.7	21.3	1.2
Completeness [%]	98.5	98.3	85.7
Redundancy	4.5	4	4.2
CC(1/2)	0.996	0.996	0.440

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