8OYH

X-ray structure of furin (PCSK3) in complex with Guanidinomethyl-Phac-Can-Tle-Can-6-(aminomethyl)-3-amino-isoindol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.88560
Spacegroup name	P 65 2 2
Unit cell lengths	131.245, 131.245, 154.618
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.530 - 1.800
R-factor	0.1743
Rwork	0.173
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.726
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	XDS (VERSION Jan 10, 2022)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.790	1.910
High resolution limit [Å]	1.800	1.800
Rmeas	0.103	1.929
Number of reflections	72749	11526
<I/σ(I)>	12.14	1.32
Completeness [%]	99.6	99.2
Redundancy	6.7
CC(1/2)	0.999	0.680

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