6BSK

Human PIM1 kinase in complex with compound 12b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9731
Spacegroup name	P 65
Unit cell lengths	97.035, 97.035, 81.130
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.780 - 2.573
R-factor	0.1709
Rwork	0.170
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kgd
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.035	2.581
High resolution limit [Å]	2.573	2.573
Rmerge	0.086	0.624
Rmeas	0.091	0.661
Rpim	0.028	0.321
Number of reflections	13375	102
<I/σ(I)>	21.1	2.8
Completeness [%]	96.3	74.5
Redundancy	10.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	18% PEG 3350, 0.2 M Na2SO4, 6% ethylene glycol, 0.1 M Tris, pH 7.3