9NTR

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor WIN-1-158.

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	2024-12-15
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	59.993, 56.729, 80.385
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	45.860 - 2.210
R-factor	0.2051
Rwork	0.203
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.801
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	2.270
High resolution limit [Å]	2.210	2.210
Rmerge	0.135	1.052
Rmeas	0.147	1.140
Rpim	0.057	0.433
Total number of observations	177028	13307
Number of reflections	26437	1946
<I/σ(I)>	13.4	2.3
Completeness [%]	99.8
Redundancy	6.7	6.8
CC(1/2)	0.997	0.515

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. 2mM inhibitor added prior to crystallization. plate 19610 well A4 drop 1 , Puck: PSL-1514, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.