6YOT

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with N,N-dimethylisoquinoline-5-sulfonamide and PKI (5-24)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	57.831, 72.578, 107.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.230 - 1.960
R-factor	0.192
Rwork	0.191
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.006
RMSD bond angle	0.836
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.230	2.080
High resolution limit [Å]	1.960	1.960
Number of reflections	32669	5037
<I/σ(I)>	13.92	2.15
Completeness [%]	98.3
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	0,2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8, 0.5 mM PKI, 15 mM N,N-dimethylisoquinoline-5-sulfonamide in DMSO and 18-23 % methanol (v/v) 0.004 mL drop volume, 0.5 mL reservoir volume