9NTX

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor WIN-1-159.

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	59.518, 56.418, 81.707
Unit cell angles	90.00, 104.71, 90.00

Refinement procedure

Resolution	45.920 - 2.300
R-factor	0.2128
Rwork	0.211
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.764
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5156: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.920	2.370
High resolution limit [Å]	2.300	2.310
Rmerge	0.061	0.954
Rmeas	0.067	1.029
Rpim	0.026	0.383
Total number of observations		12139
Number of reflections	23489	1700
<I/σ(I)>	17.6	2.1
Completeness [%]	99.9
Redundancy	6.8	7.1
CC(1/2)	0.999	0.611

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 soaked in 2mM WIN-1-159 in crystallant and transferred to 4 fresh drops before freezing. plate Liu-S-169 B1, Puck: PSL-1701, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.