5OT3

Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp191 and RKp117

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.886
Spacegroup name	P 21 21 21
Unit cell lengths	69.210, 72.752, 76.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.007 - 2.040
R-factor	0.1859
Rwork	0.184
R-free	0.22750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.836
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]	42.007	2.160
High resolution limit [Å]	2.040	2.040
Number of reflections	25374	4008
<I/σ(I)>	20.68	3.86
Completeness [%]	99.9	99.6
Redundancy	7.63	7.8
CC(1/2)	0.999	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277.15	100 mM Mes-Bis-Tris, 75 mM lithium chloride, 1 mM DTT, 0.1 mM sodium EDTA, 0.25 mM Mega 8, 0.7 mM peptidic ligand, 5 mM RKp117, 20 % v/v methanol/water in reservoir