8B4X

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968626
Spacegroup name	P 65 2 2
Unit cell lengths	132.049, 132.049, 155.492
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.060 - 1.600
R-factor	0.1585
Rwork	0.158
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxh
RMSD bond length	0.007
RMSD bond angle	0.968
Data reduction software	XDS (VERSION Jan 31, 2020)
Data scaling software	XDS (VERSION Jan 31, 2020)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.060	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.153	3.276
Number of reflections	104100	16441
<I/σ(I)>	13.81	1.22
Completeness [%]	99.0	98.1
Redundancy	19
CC(1/2)	0.999	0.513

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