5N51

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-Dibromothiophene-2-carboxylic acid

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	2016-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918409
Spacegroup name	P 65
Unit cell lengths	97.995, 97.995, 80.275
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.998 - 2.118
R-factor	0.1823
Rwork	0.181
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.774
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	2.250
High resolution limit [Å]	2.120	2.120
Rmeas	0.073	0.634
Number of reflections	47470	7565
<I/σ(I)>	11.86	2.11
Completeness [%]	96.8	95.7
Redundancy	2.68	2.63
CC(1/2)	0.990	0.710

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