9NTY

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor BKI-1708.

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	59.892, 55.873, 81.493
Unit cell angles	90.00, 104.76, 90.00

Refinement procedure

Resolution	45.580 - 2.200
R-factor	0.2076
Rwork	0.205
R-free	0.26350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.096
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_5634: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.580	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.081	1.085
Rmeas	0.088	1.173
Rpim	0.035	0.443
Total number of observations	176380	13522
Number of reflections	26614	1955
<I/σ(I)>	16.5	2
Completeness [%]	99.7
Redundancy	6.6	6.9
CC(1/2)	0.999	0.590

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 BKI-1708 in crystallant and transferred to 4 fresh drops before freezing. plate Liu-S-169 B1, Puck: PSL-1705, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.