5N4Y

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2,5-dihydro-1H-isothiochromeno[3,4-d]pyrazol-3-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 65
Unit cell lengths	98.259, 98.259, 80.731
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.129 - 2.560
R-factor	0.1766
Rwork	0.174
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.007
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.720
High resolution limit [Å]	2.560	2.560
Rmeas	0.088	0.571
Number of reflections	14330	2300
<I/σ(I)>	20.23	3.8
Completeness [%]	99.8	99.4
Redundancy	6.86	7.03
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	HEPES LiCl Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO