7QAD

Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 1,4-Oxazepane 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	50.299, 68.740, 118.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.310 - 2.110
R-factor	0.201
Rwork	0.200
R-free	0.22860
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]	34.310	40.592	2.185
High resolution limit [Å]	2.110	5.510	2.110
Rmerge	0.039	0.021	1.290
Rmeas	0.044	0.024	1.454
Rpim	0.020	0.011	0.661
Total number of observations	70562	3251	2382
Number of reflections	12157	743	1202
<I/σ(I)>	16.5	50.4	1
Completeness [%]	92.1	98.3	40.3
Redundancy	2	4.4	2
CC(1/2)	0.999	0.999	0.483

Crystallization Conditions

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