3UMW

Crystal structure of Pim1 kinase in complex with inhibitor (Z)-2-[(1H-indazol-3-yl)methylene]-6-methoxy-7-(piperazin-1-ylmethyl)benzofuran-3(2H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-24
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	98.280, 98.280, 80.641
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.170 - 2.080
R-factor	0.1749
Rwork	0.173
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a99
RMSD bond length	0.013
RMSD bond angle	1.506
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.174	32.174	2.190
High resolution limit [Å]	2.080	6.580	2.080
Rmerge	0.078	0.027	0.391
Rmeas		0.030	0.425
Rpim		0.012	0.166
Total number of observations		5307	24767
Number of reflections	26602
<I/σ(I)>	6	39.7	5.1
Completeness [%]	99.7	97.5	100
Redundancy	6.4	6.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100mM Citrate buffer pH 5.5, 200mM NaCl, 1M NH4HPO4, vapor diffusion, hanging drop, temperature 293K