9PG0

Crystal structure of nucleoside-diphosphate kinase Cryptosporidium parvum in complex with AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-25
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 65 2 2
Unit cell lengths	69.923, 69.923, 315.876
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.050 - 1.450
R-factor	0.125
Rwork	0.123
R-free	0.15510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.129
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5740: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.050	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.090	0.662
Rmeas	0.093	0.728
Rpim	0.022	0.295
Total number of observations	1320442	20716
Number of reflections	81188	3558
<I/σ(I)>	18.3	2.3
Completeness [%]	98.5
Redundancy	16.3	5.8
CC(1/2)	0.999	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Berkeley F12: 35% MPD, 0.1M sodium Formate, 0.1M Citrate pH 5.5. CrpaA.01302.a.B2.PW39348 at 8.9 mg/mL. Crystal soaked overnight in 10mM AMP in crystallant. plate Liu-S-177 D2, Puck: PSL-0201, Cryo: direct from soaking solution