6SPS

Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide

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	2018-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	51.669, 71.282, 97.448
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.650 - 1.650
R-factor	0.1876
Rwork	0.186
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.650	1.660
High resolution limit [Å]	1.650	1.650
Number of reflections	43419	6900
<I/σ(I)>	12.69	2.3
Completeness [%]	98.1	97.9
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.03 Mega 8 and 23 % methanol (v/v)0.003 mL drop volume, 0.5 mL reservoir volume