3FJQ

Crystal structure of cAMP-dependent protein kinase catalytic subunit alpha in complex with peptide inhibitor PKI alpha (6-25)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	57.517, 80.548, 97.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.179
Rwork	0.177
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.128
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.642
High resolution limit [Å]	1.600	1.600
Number of reflections	60216
Completeness [%]	99.5	96.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	Protein solution: 10mM MOPS buffer pH 7.0, 50 mM NaCl, 3mM MnCl2, 0.2 mM ATP. Well solution: 0.5 M (NH4)2SO4, 0.1 M HEPES, 10 % MPD, VAPOR DIFFUSION, HANGING DROP, temperature 278K