9NU0

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor WIN-III-6.

This is a non-PDB format compatible entry.

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	2025-02-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	60.157, 56.637, 80.660
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	45.860 - 1.940
R-factor	0.1891
Rwork	0.187
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.976
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]	45.860	1.990
High resolution limit [Å]	1.940	1.940
Rmerge	0.115	1.072
Rmeas	0.125	1.159
Rpim	0.048	0.438
Total number of observations	260427	19898
Number of reflections	39080	2862
<I/σ(I)>	14.8	2.4
Completeness [%]	99.8
Redundancy	6.7	7
CC(1/2)	0.998	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% PEG 3350, 0.20 M Ammonium tartrate dibasic. CrpaA.01010.b.GT4.PW39259 at 16.8 mg/mL. Crystals of the WIN-3-115 inhibitor complex were cross seeded with drops containing 2mM WIN-III-6. plate Liu-S-169 B1 / Liu-S-173 C78 soak / BKI-1932, Puck: PSL-1707, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.