2OI4

Crystal structure of human PIM1 in complex with fluorinated ruthenium pyridocarbazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	128
Detector technology	IMAGE PLATE
Collection date	2006-02-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 65
Unit cell lengths	98.104, 98.104, 80.672
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.540 - 2.200
R-factor	0.19199
Rwork	0.189
R-free	0.24433
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.893
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	CrystalClear ((MSC/RIGAKU))
Phasing software	CNS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.720	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.104	0.450
Number of reflections	20939
<I/σ(I)>	6.2	1.7
Completeness [%]	93.1	96.4
Redundancy	2.73	2.59

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	100mM BIS-TRIS PROPANE, 0.2M MgCl2, 20% PEG 3350, 10% ETHILENE GLYCOL, 0.3% DMSO, SITTING DROP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K