6HZD

X-ray structure of furin in complex with the cyclic inhibitor c[glutaryl-Arg-Arg-Arg-Lys]-Arg-4-Amba

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 65 2 2
Unit cell lengths	131.564, 131.564, 155.338
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.937 - 1.900
R-factor	0.165
Rwork	0.164
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eqv
RMSD bond length	0.006
RMSD bond angle	0.828
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.940	2.010
High resolution limit [Å]	1.900	1.900
Rmeas	0.110	1.262
Number of reflections	60391	9671
<I/σ(I)>	23.82	2.92
Completeness [%]	95.9	96.8
Redundancy	18.7	18.7
CC(1/2)	0.999	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	CRYSTALLIZATION SOLUTION: 100mM MES, 200mM K/NaH2PO4, PH 5.5-6.0, 2 M NaCL, 3% DMSO; RESERVOIR SOLUTION: 3-4M NaCL