2VO6

Structure of PKA-PKB chimera complexed with 4-(4-Chlorobenzyl)-1-(7H- pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-ylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU CCD
Spacegroup name	P 21 21 21
Unit cell lengths	72.910, 74.291, 80.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.020 - 1.970
R-factor	0.175
Rwork	0.172
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.324
Refinement software	REFMAC (5.2.0019I)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.000	2.090
High resolution limit [Å]	1.970	1.970
Rmerge	0.040	0.130
Number of reflections	28840
<I/σ(I)>		5.1
Completeness [%]	97.1	90.5
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1