5N1E

cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylacetamide

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	2016-03-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	58.594, 72.454, 108.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.560 - 1.529
R-factor	0.1491
Rwork	0.148
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wih
RMSD bond length	0.012
RMSD bond angle	1.141
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	1.620
High resolution limit [Å]	1.529	1.530
Rmeas	0.036	0.547
Number of reflections	70395	11226
<I/σ(I)>	29.9	3.68
Completeness [%]	99.9	99.7
Redundancy	7.35	7.38
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