6Y0B

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine 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	2015-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	58.066, 73.097, 107.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.470 - 1.710
R-factor	0.1809
Rwork	0.179
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.006
RMSD bond angle	0.809
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.470	1.740
High resolution limit [Å]	1.640	1.640
Number of reflections	51100	6824
<I/σ(I)>	17.67
Completeness [%]	90.3
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.2 Mega 8, 10mM quinazolin-4-amine in DMSO, 0.5 mM PKI (5-24) and 22 % methanol (v/v)0.003 mL drop volume, 0.5 mL reservoir volume