4UJ9

Protein Kinase A in complex with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF
Synchrotron site	ESRF
Temperature [K]	70
Collection date	2014-05-08
Spacegroup name	P 21 21 21
Unit cell lengths	72.701, 75.216, 80.314
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.811 - 1.870
R-factor	0.1667
Rwork	0.165
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqh
RMSD bond length	0.018
RMSD bond angle	1.706
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.810	1.940
High resolution limit [Å]	1.870	1.870
Rmerge	0.050	0.220
Number of reflections	36790
<I/σ(I)>	26.37	8.05
Completeness [%]	99.2	93.3
Redundancy	6.5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	10MG/ML PROTEIN, 25MM BISTRIS/MES PH6.9, 50MM KCL, 1.5MM OCTANOYL-N-METHYLGLUCAMIDE, 1MM PROTEIN KINASE INHIBITOR PEPTIDE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K