8R25

Pim1 in complex with 4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid 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	2021-05-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	98.352, 98.352, 80.228
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.290 - 2.100
R-factor	0.1782
Rwork	0.177
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.481
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]	49.180	2.110
High resolution limit [Å]	2.100	2.100
Number of reflections	25812	4144
<I/σ(I)>	21.68
Completeness [%]	99.9
Redundancy	11.5
CC(1/2)	0.990	0.940

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