8AFR

Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)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	2019-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	96.437, 96.437, 80.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.220 - 2.150
R-factor	0.1655
Rwork	0.164
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ndt
RMSD bond length	0.004
RMSD bond angle	0.626
Data reduction software	XDS (1.02)
Data scaling software	XDS (1.02)
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.220	2.280
High resolution limit [Å]	2.150	2.150
Number of reflections	22836	3583
<I/σ(I)>	32.97	5.12
Completeness [%]	98.1	95.7
Redundancy	13.9	13.9
CC(1/2)	1.000	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291.15	100 mM bis-tris-propane (pH7.0), 10 % ethylene glycol, 0.3% DMSO, 20% PEG3350, 200 mM LiCl