9MI5

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor BKI-1606

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	2024-11-16
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	60.657, 55.591, 81.056
Unit cell angles	90.00, 104.72, 90.00

Refinement procedure

Resolution	54.010 - 2.750
R-factor	0.2145
Rwork	0.212
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.728
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5533)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.670	2.820
High resolution limit [Å]	2.750	2.750
Rmerge	0.192	1.510
Rmeas	0.208	1.628
Rpim	0.079	0.605
Total number of observations	88908	7080
Number of reflections	13118	993
<I/σ(I)>	9.6	1.5
Completeness [%]	95.0
Redundancy	6.8	7.1
CC(1/2)	0.996	0.433

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	25% PEG 3350, 0.20 M Ammonium tartrate dibasic. CrpaA.01010.b.GT4.PW39259 at 16.8 mg/mL. 2mM inhibitor added prior to crystallization. plate Liu-S-165, well G5, Puck: PSL0115, Cryo: 35% PEG 3350, 0.20 M Ammonium tartrate dibasic.