4UJA

Protein Kinase A in complex with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	70
Collection date	2013-10-31
Spacegroup name	P 21 21 21
Unit cell lengths	72.240, 74.920, 80.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.607 - 1.930
R-factor	0.166
Rwork	0.164
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vqh
RMSD bond length	0.030
RMSD bond angle	1.249
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]	43.610	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.060
Number of reflections	30034
<I/σ(I)>	7.95
Completeness [%]	90.1	90.1
Redundancy	1.9	1.9

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