7BAQ

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with a chiral ligand (S- and E-configuration) and PKI (5-24)

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	2020-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	69.220, 73.334, 77.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.140 - 1.540
R-factor	0.1782
Rwork	0.176
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y8c
RMSD bond length	0.008
RMSD bond angle	0.918
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]	42.200	1.630
High resolution limit [Å]	1.540	1.540
Number of reflections	58308	9403
<I/σ(I)>	18.12	2.29
Completeness [%]	98.8
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, 0.5 mM PKI and 18-23 % methanol (v/v) 0.003 mL drop volume, 0.5 mL reservoir volume