2C3I

CRYSTAL STRUCTURE OF HUMAN PIM1 IN COMPLEX WITH IMIDAZOPYRIDAZIN I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-03
Detector	MARRESEARCH
Spacegroup name	P 65
Unit cell lengths	98.439, 98.439, 80.843
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.130 - 1.900
R-factor	0.187
Rwork	0.185
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xws
RMSD bond length	0.018
RMSD bond angle	1.599
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.500	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.590
Number of reflections	34063
<I/σ(I)>	2.39	2.39
Completeness [%]	97.2	92
Redundancy	3.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1