9D8S

Crystal Structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum (AMP/Mg bound)

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	2024-08-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	59.746, 55.746, 81.954
Unit cell angles	90.00, 105.64, 90.00

Refinement procedure

Resolution	57.530 - 2.120
R-factor	0.2103
Rwork	0.209
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.789
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]	78.920	2.180
High resolution limit [Å]	2.120	2.120
Rmerge	0.082	0.989
Rmeas	0.092	1.107
Rpim	0.041	0.491
Total number of observations	145293	10505
Number of reflections	29675	2147
<I/σ(I)>	9.9	1.7
Completeness [%]	99.9
Redundancy	4.9	4.9
CC(1/2)	0.998	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	25% (w/v) PEG3350, 0.2M diammonium tartrate. CrpaA.01010.b.GT4.PW39259 at 15 mg/mL. Cocrystallized with 5mM AMP, 4mM MgCl2 and 2mM CaCl2. Plate: Liu-S-131 A10, Puck: PSL-1109, Cryo: 20% (v/v) PEG 200 + 80% (w/v) crystallant