6Z44

Crystal structure of the cAMP-dependent protein kinase A in complex with phenol

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	2019-11-08
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	51.775, 71.385, 97.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.120 - 1.380
R-factor	0.1465
Rwork	0.145
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.007
RMSD bond angle	0.935
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]	48.705	1.460
High resolution limit [Å]	1.379	1.380
Number of reflections	74984	11843
<I/σ(I)>	21.7	3.07
Completeness [%]	99.8
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	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 Soaking: 100mM phenol in buffer described above and 30% MPD