8R0H

Pim1 in complex with (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one and Pimtide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	98.304, 98.304, 80.339
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.150 - 1.880
R-factor	0.1554
Rwork	0.154
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.803
Data reduction software	XDS (1.02)
Data scaling software	XDS (1.02)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.150	1.890
High resolution limit [Å]	1.880	1.880
Number of reflections	35994	5758
<I/σ(I)>	17.7
Completeness [%]	99.9
Redundancy	8
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	100 mM bis-tris-propane (pH 7.0), 10% ethylene glycol, 0.3% DMSO, 20% PEG3350, 200 mM Mg(OAc)2