7O1U

X-ray structure of furin in complex with the guanylhydrazone-based inhibitor 1 (BEV241)

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	2019-12-07
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	131.714, 131.714, 155.727
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.250 - 1.700
R-factor	0.1556
Rwork	0.155
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxg
RMSD bond length	0.005
RMSD bond angle	0.892
Data reduction software	XDS (XDS VERSION Mar 15, 2019)
Data scaling software	XDS (XDS VERSION Mar 15, 2019)
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.250	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.148	1.879
Number of reflections	86732	13639
<I/σ(I)>	18.68	2.01
Completeness [%]	98.7
Redundancy	20
CC(1/2)	0.999	0.791

Crystallization Conditions

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