5N4Z

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-4-(4-hydroxyphenyl)but-3-en-2-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)	0.8729
Spacegroup name	P 65
Unit cell lengths	98.553, 98.553, 80.941
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.749 - 2.257
R-factor	0.1804
Rwork	0.179
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.787
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	2.390
High resolution limit [Å]	2.257	2.257
Rmeas	0.078	0.613
Number of reflections	20497	3298
<I/σ(I)>	13.43	2.23
Completeness [%]	97.1	97.1
Redundancy	3.17	3.26
CC(1/2)	0.990	0.750

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