6PDO

Human PIM1 bound to benzothiophene inhibitor 354

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	96.034, 96.034, 79.859
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.970 - 2.400
R-factor	0.1774
Rwork	0.175
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.225
Data reduction software	XDS (20190315)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.970	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.098	1.303
Rmeas	0.101	1.336
Rpim	0.022	0.293
Total number of observations	334637	35321
Number of reflections	16433	1709
<I/σ(I)>	21	2.6
Completeness [%]	99.8	99.9
Redundancy	20.4	20.7
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG3350, 0.1 M HEPES pH7.5, 0.2 M magnesium chloride