2X39

Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB

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	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	45.273, 60.518, 132.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.940 - 1.930
R-factor	0.169
Rwork	0.166
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.479
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.100	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.090	0.340
Number of reflections	27266
<I/σ(I)>	6.1	2
Completeness [%]	97.0	92
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1