6ERW

Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and Fasudil

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	2017-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	58.622, 71.704, 109.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.385 - 1.890
R-factor	0.1946
Rwork	0.193
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.792
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]	45.385	2.000
High resolution limit [Å]	1.890	1.890
Number of reflections	37721	5901
<I/σ(I)>	10.44	3.45
Completeness [%]	99.3	98
Redundancy	5.1	5.03
CC(1/2)	0.992	0.869

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 Fasudil, 20% v/v methanol/water in reservoir