5M0U

Apostructure structure of cAMP-dependent Protein Kinase (PKA) from CHO cells with a peptidic inhibitor fragment

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	2015-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	58.215, 72.025, 109.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.275 - 1.667
R-factor	0.1537
Rwork	0.152
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q8w
RMSD bond length	0.009
RMSD bond angle	0.961
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.275	1.770
High resolution limit [Å]	1.667	1.670
Rmerge		0.500
Number of reflections	53774
<I/σ(I)>	22.42	3.7
Completeness [%]	98.4	96
Redundancy	7.3	7.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277.15	10 mg/ml PKA (0.240 mM) 30 mM MBT (MES/Bis-Tris Puffer pH 6.9) 1 mM DTT 0.1 mM EDTA 75 mM LiCl 0.03 mM Mega 8 0.07mM PKI (Sigma: P7739) Reservoir: 23% Methanol 0.003 mL drop volume, 0.4 mL reservoir volume