6PDN

Human PIM1 bound to benzothiophene inhibitor 292

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 65
Unit cell lengths	98.001, 98.001, 80.248
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.050 - 2.400
R-factor	0.1902
Rwork	0.188
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.323
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]	49.050	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	17226	18090
<I/σ(I)>	8.9
Completeness [%]	100.0	100
Redundancy	10.2	10.1
CC(1/2)		0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% PEG3350, 0.1 M bis-tris propane pH8.5, 0.2 M sodium fluoride, 10% ethylene glycol