6PDP

Human PIM1 bound to benzothiophene inhibitor 379

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	2019-02-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 65
Unit cell lengths	94.140, 94.140, 80.131
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.530 - 2.500
R-factor	0.1951
Rwork	0.193
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.975
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]	81.530	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.145	1.412
Rmeas	0.151	1.470
Rpim	0.042	0.408
Total number of observations	179169	20543
Number of reflections	14135	1594
<I/σ(I)>	10.6	2
Completeness [%]	99.9	99.2
Redundancy	12.7	12.9
CC(1/2)	0.999	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% PEG3350, 0.1 M TRIS pH 8.5, 0.2 M lithium sulphate