5N4X

Crystal structure of human Pim-1 kinase in complex with a consensuspeptide and fragment like molekule 4,5-dibromothiophene-2-carbohydrazide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 65
Unit cell lengths	98.008, 98.008, 80.866
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.004 - 2.200
R-factor	0.1785
Rwork	0.177
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3we8
RMSD bond length	0.008
RMSD bond angle	0.833
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	2.330
High resolution limit [Å]	2.200	2.200
Rmeas	0.099	0.548
Number of reflections	22535	3603
<I/σ(I)>	13.8	3.64
Completeness [%]	99.9	99.4
Redundancy	6.98	7.02
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