6Y05

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-12
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	72.926, 75.122, 80.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.920 - 1.700
R-factor	0.1783
Rwork	0.177
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.007
RMSD bond angle	0.816
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.920	1.800
High resolution limit [Å]	1.696	1.700
Number of reflections	49558	7650
<I/σ(I)>	22.06	3.82
Completeness [%]	99.3	96.1
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega 8, 10mM adenine in DMSO, 0.5 mM PKI (5-24) and 23 % methanol (v/v)0.004 mL drop volume, 0.5 mL reservoir volume