2XH5

Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB

Replaces:  2X37

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Detector	RAYONIX
Spacegroup name	P 21 21 21
Unit cell lengths	44.948, 61.233, 135.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.420 - 2.720
R-factor	0.21574
Rwork	0.211
R-free	0.30537
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.438
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.6.0062)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.800	2.970
High resolution limit [Å]	2.720	2.720
Rmerge	0.100	0.290
Number of reflections	10369
<I/σ(I)>	4.9	2.4
Completeness [%]	98.0	95
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1