5N5L

Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-1H-indole-3-carboxylate

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	2016-09-16
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.918409
Spacegroup name	P 65
Unit cell lengths	97.670, 97.670, 80.329
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.835 - 1.970
R-factor	0.1618
Rwork	0.160
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.007
RMSD bond angle	0.765
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	2.090
High resolution limit [Å]	1.970	1.970
Rmeas	0.076	0.570
Number of reflections	30857	4956
<I/σ(I)>	16.63	3.17
Completeness [%]	99.9	99.4
Redundancy	6.84	6.58
CC(1/2)	0.990	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	HEPES Li2SO4 Glycerol DTT BIS-TRIS-propane PEG3350 Ethylene-glycol DMSO