6Y8C

Crystal structure of the cAMP-dependent protein kinase A cocrystallized with ATP and PKI (5-24)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97900
Spacegroup name	P 21 21 21
Unit cell lengths	63.980, 78.916, 88.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.320 - 1.760
R-factor	0.1623
Rwork	0.161
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.006
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.194	1.870
High resolution limit [Å]	1.760	1.760
Number of reflections	44973	7061
<I/σ(I)>	18.92	3.67
Completeness [%]	99.6
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	30 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, LiCl, Mega 8, ATP MgCl2 and 18-23 % methanol (v/v), 0.7 mM PKI(5-24), 0.004 mL drop volume, 0.5 mL reservoir volume