6PCW

Human PIM1 bound to benzothiophene inhibitor 213

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	2019-02-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97622
Spacegroup name	P 65
Unit cell lengths	96.921, 96.921, 80.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.720 - 2.200
R-factor	0.1768
Rwork	0.174
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ijp
RMSD bond length	0.008
RMSD bond angle	1.512
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]	31.720	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.109	2.465
Rmeas	0.111	2.526
Rpim	0.025	0.553
Total number of observations	444854	38500
Number of reflections	21801	1867
<I/σ(I)>	23.3	2
Completeness [%]	99.9	99.9
Redundancy	20.4	20.6
CC(1/2)	1.000	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% PEG3350, 0.1 M TRIS pH8.5, 0.2 M magnesium chloride