7BAR

Crystal structure of the cAMP-dependent protein kinase A with a chiral ligand (S- and E-configuration, soaked)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.82656
Spacegroup name	P 21 21 21
Unit cell lengths	51.781, 71.775, 97.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.220 - 1.370
R-factor	0.1534
Rwork	0.152
R-free	0.17890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6spy
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.710	1.450
High resolution limit [Å]	1.370	1.370
Number of reflections	76558	12286
<I/σ(I)>	21.23	2.74
Completeness [%]	99.5	99.1
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 mM PKA in 100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 mM Mega 8 and 23 % methanol (v/v) 0.003 mL drop volume, 0.5 mL reservoir volume