5N5M

Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and (R)-3-(2-((isoquinolin-5-ylmethyl)(methyl)carbamoyl)phenyl)pyrrolidin-1-ium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873
Spacegroup name	P 65
Unit cell lengths	98.605, 98.605, 80.267
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.303 - 2.210
R-factor	0.1679
Rwork	0.166
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.763
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	2.350
High resolution limit [Å]	2.210	2.210
Rmeas	0.139	0.567
Number of reflections	22235	3579
<I/σ(I)>	10.83	3.21
Completeness [%]	99.9	99.8
Redundancy	6.93	6.98
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	HEPES MgCl2 Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO