5NDT

Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one

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	98.528, 98.528, 80.378
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.664 - 1.985
R-factor	0.1618
Rwork	0.160
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.006
RMSD bond angle	0.756
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	2.110
High resolution limit [Å]	1.985	1.985
Rmeas	0.050	0.561
Number of reflections	30602	4883
<I/σ(I)>	25.56	5.48
Completeness [%]	99.7	99.4
Redundancy	8.39	8.34
CC(1/2)	0.990	0.950

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