6YNR

Crystal structure of the cAMP-dependent protein kinase A in complex with 1,7-Naphthyridin-8-amine (soaked) 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	2019-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	72.406, 74.264, 80.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.540 - 1.900
R-factor	0.1892
Rwork	0.188
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.006
RMSD bond angle	0.727
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]	43.542	2.010
High resolution limit [Å]	1.898	1.900
Number of reflections	34597	5482
<I/σ(I)>	18.8	3.02
Completeness [%]	99.2	98.4
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	0.2 mM PKA, 100 mM MBT (MES/Bis-Tris Puffer pH 6.9), 1 mM DTT, 0.1 mM EDTA, 75 mM LiCl, 0.2 mM Mega8, 0.5 mM PKI and 18-23% (v/v) Methanol. Soaking in buffer described above with 10% (v/v) 1,7-Naphthydrin-8-amine in DMSO (1M stock) and 30% (v/v) MPD