9NTS

Crystal structure of calcium-dependent protein kinase 1 (CDPK1) from Cryptosporidium parvum in complex with inhibitor BKI-1862.

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	59.897, 55.730, 79.818
Unit cell angles	90.00, 104.70, 90.00

Refinement procedure

Resolution	53.280 - 2.520
R-factor	0.2159
Rwork	0.214
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.675
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]	77.210	2.590
High resolution limit [Å]	2.520	2.520
Rmerge	0.094	1.199
Rmeas	0.103	1.309
Rpim	0.043	0.520
Total number of observations	96501	8142
Number of reflections	16559	1298
<I/σ(I)>	13.6	1.5
Completeness [%]	94.9
Redundancy	5.8	6.3
CC(1/2)	0.999	0.559

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 and cross seeded with crystals of the WIN-3-115 inhibitor complex. plate Liu-S-169 G3 / BKI-1862, Puck: PSL-2115, Cryo: 32.5% PEG 3350, 0.40 M Ammonium tartrate dibasic.