2VO3

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

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	73.124, 74.477, 79.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.180 - 1.980
R-factor	0.189
Rwork	0.186
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.299
Refinement software	REFMAC (5.2.0019I)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	2.080
High resolution limit [Å]	1.980	1.980
Rmerge	0.050	0.230
Number of reflections	28726
<I/σ(I)>		3.1
Completeness [%]	97.2	90.2
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1