7QXY

X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999917
Spacegroup name	P 65 2 2
Unit cell lengths	131.672, 131.672, 155.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	114.030 - 1.478
R-factor	0.1711
Rwork	0.171
R-free	0.18230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxg
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS (VERSION Jan 31, 2020)
Data scaling software	Aimless (0.7.4)
Phasing software	BUSTER (2.11.7 (18-SEP-2020))
Refinement software	BUSTER (2.11.7 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.031	1.654
High resolution limit [Å]	1.478	1.478
Rmerge	0.207	2.845
Number of reflections	87795	4388
<I/σ(I)>	16.4	1.8
Completeness [%]	66.5	11.7
Redundancy	39.2	29.4

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