7BB0

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 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 PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	58.764, 73.389, 110.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.340 - 1.750
R-factor	0.203
Rwork	0.201
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y8c
RMSD bond length	0.007
RMSD bond angle	0.830
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]	44.240	1.850
High resolution limit [Å]	1.750	1.750
Number of reflections	48020	7545
<I/σ(I)>	15.55	2.42
Completeness [%]	97.1	95.6
Redundancy	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 mM PKA in 30 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