6SQ1

Crystal structure of cAMP-dependent Protein Kinase A (CHO PKA) in complex with Aminofasudil

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	2019-05-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	52.024, 71.541, 97.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 1.490
R-factor	0.1443
Rwork	0.142
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.730	1.580
High resolution limit [Å]	1.490	1.490
Number of reflections	59526	9428
<I/σ(I)>	12	2.4
Completeness [%]	97.9	98.7
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	100 mM MES-BIS-Tris-Buffer, 1 mM dithiothreitol, 0.1 mM sodium EDTA, 75 mM LiCl, 0.03 Mega 8 and 23 % methanol (v/v)0.003 mL drop volume, 0.5 mL reservoir volume