5DGZ

Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-24
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	98.396, 98.396, 80.181
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.208 - 2.502
R-factor	0.1818
Rwork	0.180
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.634
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.134	0.056	0.931
Total number of observations	164936
Number of reflections	15344
<I/σ(I)>	6
Completeness [%]	99.9	99.7	99.9
Redundancy	10.7	10.9	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	PEG 4000, 0.2M LiSO4, 0.1M Tris-HCl