9BLH

Crystal structure of calcium/calmodulin-dependent protein kinase type II subunit delta complexed with ribociclib

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	46.322, 82.817, 172.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.370 - 2.350
R-factor	0.2009
Rwork	0.197
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.558
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.061	0.022	0.791
Rmeas	0.066	0.024	0.872
Rpim	0.024	0.009	0.357
Total number of observations	193322
Number of reflections	28133	1573	1168
<I/σ(I)>	9.1
Completeness [%]	98.4	98.6	82.6
Redundancy	6.9	6.5	4.9
CC(1/2)	0.998	0.999	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M CaCl2, 0.15 M NaCl, 12% (w/v) PEG 3350, 0.7 mM ribociclib and 35% (w/v) ethylene glycol