5N50

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 2-(4-chlorophenyl)sulfanylacetohydrazide

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	PIXEL
Collection date	2016-08-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 65
Unit cell lengths	98.315, 98.315, 80.504
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.954 - 1.920
R-factor	0.1595
Rwork	0.158
R-free	0.18000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.007
RMSD bond angle	0.750
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	2.040
High resolution limit [Å]	1.920	1.920
Rmeas	0.086	0.544
Number of reflections	33834	5425
<I/σ(I)>	15.01	3.4
Completeness [%]	99.9	99.7
Redundancy	7.99	8.07
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	HEPES CaCl2 Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO