5N4N

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 65
Unit cell lengths	98.517, 98.517, 80.319
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.258 - 2.090
R-factor	0.1605
Rwork	0.159
R-free	0.18790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.007
RMSD bond angle	0.795
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	2.220
High resolution limit [Å]	2.090	2.090
Rmeas	0.053	0.537
Number of reflections	26155	4178
<I/σ(I)>	27.46	6.88
Completeness [%]	99.8	99.1
Redundancy	8.49	8.52
CC(1/2)	0.990	0.940

Crystallization Conditions

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