8R0Y

Pim1 in complex with 3-((3-hydroxyphenyl)amino)quinoxaline-2-carboxylic acid and Pimtide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 65
Unit cell lengths	98.548, 98.548, 80.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.260 - 2.050
R-factor	0.1759
Rwork	0.175
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.794
Data reduction software	XDS (3.1.9)
Data scaling software	XDS (3.1.9)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.270	2.060
High resolution limit [Å]	2.050	2.050
Number of reflections	28074	4484
<I/σ(I)>	20.8	2.3
Completeness [%]	99.8
Redundancy	11.3
CC(1/2)	0.990	0.870

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