9FIE

X-ray structure of furin (PCSK3) in complex with the PC1/3 (PCSK1) prodomain mutant R77A,R80A,R81A

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	2022-11-17
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.885603
Spacegroup name	P 1
Unit cell lengths	82.800, 83.740, 103.160
Unit cell angles	98.50, 89.93, 95.94

Refinement procedure

Resolution	46.600 - 2.000
R-factor	0.1967
Rwork	0.196
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.583
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	XSCALE (VERSION Feb 5, 2021)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.050
High resolution limit [Å]	2.000	2.000
Rmeas	0.210	1.261
Number of reflections	183598	13581
<I/σ(I)>	5.52	1.17
Completeness [%]	99.7	99.6
Redundancy	3.9
CC(1/2)	0.989	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	3.75 M NaAc pH 7.0, 10 mM Hepes pH 7.4, 1 mM CaCl2