5DHJ

PIM1 in complex with Cpd4 (3-methyl-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 65
Unit cell lengths	97.732, 97.732, 80.839
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.320 - 2.457
R-factor	0.1912
Rwork	0.188
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.086
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_256))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.450	5.280	2.450
Rmerge	0.084	0.045	0.541
Total number of observations	85131
Number of reflections	15774
<I/σ(I)>	9.2
Completeness [%]	98.5	99.8	89.3
Redundancy	5.4	5.8	3.4

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