7QY1

X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 4

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	2020-12-02
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	131.191, 131.191, 155.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.730 - 1.450
R-factor	0.1515
Rwork	0.150
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxg
RMSD bond length	0.008
RMSD bond angle	1.052
Data reduction software	XDS (VERSION Jan 31, 2020)
Data scaling software	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]	47.100	1.540
High resolution limit [Å]	1.450	1.450
Rmeas	0.204	5.483
Number of reflections	136831	21547
<I/σ(I)>	13.4	0.6
Completeness [%]	98.6
Redundancy	20
CC(1/2)	0.999	0.298

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