3WE8

Pim-1 kinase in complex with Ruthenium-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-15
Detector	MAR CCD 165 mm
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	97.730, 97.730, 81.190
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.318 - 1.954
R-factor	0.1522
Rwork	0.151
R-free	0.17730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xws
RMSD bond length	0.015
RMSD bond angle	1.553
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	1.950	1.950
Number of reflections	31990
<I/σ(I)>		3.6
Completeness [%]	100.0	100
Redundancy		7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	100mM Bis-Tris Propan, 200mM Li-sulphate, 12% PEG 3350, 10% EG, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 277K