8R1K

Pim1 in complex with 6-bromobenzo[d]oxazol-2-amine 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	2023-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 65
Unit cell lengths	97.619, 97.619, 80.248
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.810 - 1.950
R-factor	0.1772
Rwork	0.176
R-free	0.19210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.759
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]	48.810	1.960
High resolution limit [Å]	1.950	1.950
Number of reflections	31728	5104
<I/σ(I)>	24
Completeness [%]	100.0
Redundancy	11.6
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