5N52

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2,3-dimethoxyphenyl)acrylic 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	97.598, 97.598, 80.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.799 - 2.252
R-factor	0.1718
Rwork	0.170
R-free	0.20980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.806
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]	2.250	2.250
Rmeas	0.116	0.527
Number of reflections	20496	3216
<I/σ(I)>	12.62	5.09
Completeness [%]	99.3	97.1
Redundancy	6.37	6.06
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