4ENX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-08-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	97.074, 97.074, 80.941
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.775 - 2.800
R-factor	0.1923
Rwork	0.190
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3umx
RMSD bond length	0.006
RMSD bond angle	0.891
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]	31.782	31.782	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.086	0.026	0.385
Rmeas		0.027	0.394
Rpim		0.006	0.082
Total number of observations		7327	35369
Number of reflections	10791
<I/σ(I)>	40.1	99.4	10.1
Completeness [%]	99.9	98.2	100
Redundancy	22.7	20.6	22.6

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