5N39

cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine

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	PIXEL
Collection date	2016-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	58.332, 72.392, 108.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.452 - 1.450
R-factor	0.1463
Rwork	0.145
R-free	0.16880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wih
RMSD bond length	0.014
RMSD bond angle	1.239
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.540
High resolution limit [Å]	1.450	1.450
Rmeas	0.035	0.513
Number of reflections	82204	13122
<I/σ(I)>	27.22	3.54
Completeness [%]	99.9	99.8
Redundancy	6.66	6.72
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	MES-BIS-TRIS Mega8-Solution DTT EDTA LiCl Methanol