6PDI

Human PIM1 bound to benzothiophene inhibitor 224

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 65
Unit cell lengths	96.961, 96.961, 80.065
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.480 - 1.850
R-factor	0.1631
Rwork	0.161
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.322
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.480	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.056	2.859
Rmeas	0.058	2.954
Rpim	0.013	0.740
Total number of observations	729295	35958
Number of reflections	36592	2270
<I/σ(I)>	25.7	1.2
Completeness [%]	100.0	100
Redundancy	19.9	15.8
CC(1/2)	1.000	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG6000, 0.1M TRIS pH7.5, 0.1M magnesium chloride, 10% ethylene glycol