5VI9

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

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	2008-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	70.558, 72.855, 77.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.180 - 1.950
R-factor	0.209
Rwork	0.206
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.810	2.070
High resolution limit [Å]	1.950	1.950
Rmerge	0.073	0.914
Rmeas	0.079	0.986
Rpim	0.029	0.367
Total number of observations	201311
Number of reflections	28234	4313
<I/σ(I)>	23.6
Completeness [%]	94.8	90.9
Redundancy	7.1	7.1
CC(1/2)	0.999	0.793

Crystallization Conditions

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