4ALU

Benzofuropyrimidinone Inhibitors of Pim-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	155
Detector technology	IMAGE PLATE
Collection date	2006-10-13
Detector	RIGAKU RAXIS-IV
Spacegroup name	P 65
Unit cell lengths	97.162, 97.162, 81.053
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.510 - 2.600
R-factor	0.18391
Rwork	0.181
R-free	0.24759
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IN-HOUSE STRUCTURE OF PIM1
RMSD bond length	0.019
RMSD bond angle	1.780
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.510	3.080
High resolution limit [Å]	2.600	2.600
Rmerge	0.100	0.220
Number of reflections	12791
<I/σ(I)>	5.6	3.25
Completeness [%]	99.8	100
Redundancy	6.16	6.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.2		pH 7.2