6YNT

Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24)

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	2019-07-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	72.524, 74.460, 80.359
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.630 - 1.520
R-factor	0.1705
Rwork	0.169
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f14
RMSD bond length	0.008
RMSD bond angle	0.971
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.630	1.610
High resolution limit [Å]	1.520	1.520
Number of reflections	67316	10749
<I/σ(I)>	17.08	2.97
Completeness [%]	99.5	99.6
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	0.2 mM PKA , 100 mM MBT (MES/Bis-Tris Puffer pH 6.9), 1 mM DTT, 0.1 mM EDTA, 75 mM LiCl, 0.2 mM Mega8, 0.5 mM PKI, 16-23% (v/v) Methanol. Soaking in buffer with 10% (v/v) of aminofasudil (50mM stock) in DMSO and 30% (v/v) MPD