5N3R

cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(carbamoylamino)-4-methylsulfanylbutanoic acid

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	2016-09-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	51.384, 71.277, 97.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.502 - 1.360
R-factor	0.1607
Rwork	0.159
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wih
RMSD bond length	0.006
RMSD bond angle	0.888
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	1.450
High resolution limit [Å]	1.360	1.360
Rmeas	0.085	0.559
Number of reflections	76370	11569
<I/σ(I)>	16.41	3.13
Completeness [%]	98.7	93.9
Redundancy	5.61	5.75
CC(1/2)	0.990	0.880

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