8B4W

X-ray structure of furin (PCSK3) in complex with 1H-isoindol-3-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 65 2 2
Unit cell lengths	131.959, 131.959, 155.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.030 - 1.600
R-factor	0.1665
Rwork	0.166
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxh
RMSD bond length	0.008
RMSD bond angle	0.947
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]	46.030	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.143	3.124
Number of reflections	104195	16567
<I/σ(I)>	19.53	1.22
Completeness [%]	99.3	99
Redundancy	19.6
CC(1/2)	1.000	0.652

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