7O20

X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 3 (mi300)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-16
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	130.316, 130.316, 156.037
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.720 - 1.800
R-factor	0.1631
Rwork	0.162
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxg
RMSD bond length	0.009
RMSD bond angle	1.055
Data reduction software	XDS (XDS VERSION Jan 31, 2020)
Data scaling software	XDS (XDS VERSION Jan 31, 2020)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.165	2.763
Number of reflections	71888	11266
<I/σ(I)>	16.29	1.24
Completeness [%]	98.5
Redundancy	20
CC(1/2)	0.999	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	CRYSTALLIZATION SOLUTION: 100mM MES, 200mM K/NAH2PO4, PH 5.5, 2 M NACL; RESERVOIR SOLUTION: 3.0-3.2M NACL