5VHB

Crystal structure of Protein Kinase A in complex with the PKI peptide and Aminobenzothiazole based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	73.304, 75.981, 80.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.570 - 1.610
R-factor	0.178
Rwork	0.177
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless (0.5.12)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.980	1.700
High resolution limit [Å]	1.610	1.610
Rmerge	0.045	0.451
Rmeas		0.543
Rpim		0.296
Number of reflections	57161	7394
<I/σ(I)>	22
Completeness [%]	98.0	87.9
Redundancy	5.6	2.9
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.6	277	15% methanol