7AXT

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline-5-carboxylic acid 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	2015-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	58.448, 73.258, 109.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.690 - 1.860
R-factor	0.1887
Rwork	0.187
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q8w
RMSD bond length	0.010
RMSD bond angle	1.012
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]	45.690	1.870
High resolution limit [Å]	1.860	1.860
Number of reflections	39203	5792
<I/σ(I)>	12.76	2.59
Completeness [%]	98.0
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	30mM MBT, 1mM DTT, 0.1mM EDTA, 75mM LiCl, 0.3mM Mega8, 0.07mM PKI, 10mM of isoquinoline-5-carboxylic acid (solved in DMSO, 100mM) and 20% (v/v) MeOH