5O0E

Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp120 and Fasudil

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.3
Synchrotron site	BESSY
Beamline	14.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-09-18
Detector	RAYONIX MX-225
Wavelength(s)	0.895
Spacegroup name	P 21 21 21
Unit cell lengths	58.420, 73.031, 108.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.964 - 1.500
R-factor	0.1325
Rwork	0.131
R-free	0.16990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.089
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.590
High resolution limit [Å]	1.500	1.500
Number of reflections	74729	11586
<I/σ(I)>	18.62	3.6
Completeness [%]	99.1	96.6
Redundancy	6.1	6.1
CC(1/2)	0.999	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277.15	5 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 x HCl, 20 % v/v methanol/water in reservoir