6F14

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with isoquinoline 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	2016-03-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	72.747, 75.273, 80.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.932 - 1.867
R-factor	0.1764
Rwork	0.175
R-free	0.20880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER ((1.10.1_2155: ???))
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.932	1.980
High resolution limit [Å]	1.867	1.870
Number of reflections	37501
<I/σ(I)>	21.4	3.7
Completeness [%]	99.8	99.5
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	30 mM MES-BIS-TRIS-Buffer, 1mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.03 mM Mega 8, 10 mM isoquinoline in DMSO, 0.07 mM PKI (5-24) and methanol 24 % (v/v)