8R27

Pim1 in complex with (Z)-4-(1-cyano-2-(4-hydroxyphenyl)vinyl)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	2020-10-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	97.085, 97.085, 80.116
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.540 - 1.950
R-factor	0.1658
Rwork	0.165
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.780
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]	48.540	1.960
High resolution limit [Å]	1.950	1.950
Number of reflections	30949	4915
<I/σ(I)>	25.2
Completeness [%]	98.7
Redundancy	20.8
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