4ENY

Crystal Structure of Pim-1 kinase in complex with (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-methoxybenzylidene)thiazolidin-4-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-09-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	96.765, 96.765, 80.963
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.674 - 2.801
R-factor	0.1751
Rwork	0.173
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3umx
RMSD bond length	0.005
RMSD bond angle	0.777
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.216	37.216	2.950
High resolution limit [Å]	2.801	8.850	2.800
Rmerge	0.079	0.022	0.403
Rmeas		0.023	0.420
Rpim		0.007	0.118
Total number of observations		4121	19422
Number of reflections	10721
<I/σ(I)>	29.6	76.8	6.8
Completeness [%]	100.0	98.8	100
Redundancy	12.5	11.6	12.5

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