4UJ1

Protein Kinase A in complex with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-19
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	72.356, 75.409, 80.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.116 - 1.768
R-factor	0.1682
Rwork	0.167
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqh
RMSD bond length	0.020
RMSD bond angle	1.759
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.120	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.100
Number of reflections	42975
<I/σ(I)>	19.48
Completeness [%]	98.6	87.2
Redundancy	12.9	10.1

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