9OD6

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

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	2025-02-02
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 65 2 2
Unit cell lengths	69.775, 69.775, 314.836
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.930 - 1.450
R-factor	0.1339
Rwork	0.132
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.967
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5438: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.930	1.490
High resolution limit [Å]	1.450	1.450
Rmerge	0.134	2.949
Rmeas	0.136	2.985
Rpim	0.022	0.465
Total number of observations	3188737	242693
Number of reflections	81948	5933
<I/σ(I)>	20.2	1.6
Completeness [%]	100.0
Redundancy	38.9	40.9
CC(1/2)	1.000	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Berkeley F12: 25% MPD, 0.1M sodium Formate, 0.1M Citrate pH 5.5. CrpaA.01302.a.B2.PW39348 at 8.9 mg/mL. Citrate acquired from the crystallant. plate Liu-S-177 D2, Puck: PSL-0604, Cryo: 35% MPD, 0.1M sodium Formate, 0.1M Citrate pH 5.5