2VO7

Structure of PKA 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	72.488, 75.143, 80.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.360 - 1.980
R-factor	0.191
Rwork	0.188
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.391
Refinement software	REFMAC (5.2.0019I)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.000	2.100
High resolution limit [Å]	1.980	1.980
Rmerge	0.040	0.190
Number of reflections	28363
<I/σ(I)>		4.2
Completeness [%]	95.9	86.9
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1