6E99

Crystal structure of Protein Kinase A in complex with the PKI peptide and an amino-pyridinylbenzamide based inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-27
Detector	MAR CCD 130 mm
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.665, 80.632, 103.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.020 - 1.880
R-factor	0.208
Rwork	0.207
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.690	1.980
High resolution limit [Å]	1.880	1.880
Rmerge	0.033	0.338
Rmeas	0.037	0.408
Rpim	0.017	0.225
Number of reflections	40178	4918
<I/σ(I)>	29.2
Completeness [%]	96.7	82.9
Redundancy	4.6	2.9
CC(1/2)	1.000	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	5 to 27% methanol