9MI4

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor WIN-3-115

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	2024-09-28
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	59.855, 56.641, 80.397
Unit cell angles	90.00, 103.94, 90.00

Refinement procedure

Resolution	78.030 - 2.940
R-factor	0.2016
Rwork	0.199
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.515
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_5508)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.030	3.020
High resolution limit [Å]	2.940	2.940
Rmerge	0.166	1.043
Rmeas	0.185	1.153
Rpim	0.080	0.483
Total number of observations	57882	4463
Number of reflections	11324	827
<I/σ(I)>	7.9	1.5
Completeness [%]	99.9
Redundancy	5.1	5.4
CC(1/2)	0.993	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	27% (w/v) PEG 3350, 0.2M Ammonium Tartrate, 0.1M MES pH 6.0. . CrpaA.01010.b.GT4.PW39259 at 16.8 mg/mL. 2 mM inhibitor added prior to crystallization. plate 14388 well C3 drop 2, Puck: PSL0107, Cryo: 30% (w/v) PEG 3350, 0.2M Ammonium Tartrate, 0.1M MES pH 6.0.