8SF8

Structure of bovine PKA bound to (R)-N-(4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl)-2-amino-4-methylpentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	77
Detector technology	CCD
Collection date	2020-06-28
Detector	RAYONIX MX300HE
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	72.653, 75.636, 80.652
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.170 - 1.700
R-factor	0.1992
Rwork	0.198
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.430
Data reduction software	xia2 (0.6.475-g7ac7bb6b-dials-2.2)
Data scaling software	DIALS (2.2.10-g6dafd9427-release)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.170	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.107	0.848
Rpim	0.043	0.257
Number of reflections	49602	4887
<I/σ(I)>	15.15	2.7
Completeness [%]	96.1	100
Redundancy	12.5
CC(1/2)		0.251

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7		13 mg/mL PKA 1.25 uL + 1.25 uL 0.85 mM PKI(5-24) 25 mM Bis-Tris pH = 7.0 150 mM KCl 1.5 mM N-octanoyl N-methylglucamide (ONMG)