5N4O

Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule (E)-3-(p-tolyl)acrylic acid

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	97.905, 97.905, 80.323
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.394 - 2.220
R-factor	0.1822
Rwork	0.181
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.794
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]	2.220	2.220
Rmeas	0.064	0.552
Number of reflections	21715	3450
<I/σ(I)>	23.11	5.86
Completeness [%]	99.7	98.4
Redundancy	8.55	8.26
CC(1/2)	0.990	0.940

Crystallization Conditions

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