4UJB

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
Collection date	2013-10-19
Spacegroup name	P 21 21 21
Unit cell lengths	72.620, 75.371, 80.349
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.830 - 1.949
R-factor	0.1564
Rwork	0.155
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqh
RMSD bond length	0.007
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.830	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.100	0.800
Number of reflections	32724
<I/σ(I)>	13.83	1.94
Completeness [%]	99.5	98.4
Redundancy	5.2	5.1

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