9QWC

X-ray structure of furin (PCSK3) in complex with the biphenyl-derived compound 42 (mi2464)

This is a non-PDB format compatible entry.

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	2023-09-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	P 65 2 2
Unit cell lengths	131.231, 131.231, 155.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.870 - 1.500
R-factor	0.1302
Rwork	0.129
R-free	0.14790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.001
Data reduction software	XDS (VERSION Jun 30, 2023)
Data scaling software	XDS (VERSION Jun 30, 2023)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.870	1.590
High resolution limit [Å]	1.500	1.500
Rmeas	0.011	1.854
Number of reflections	121051	19004
<I/σ(I)>	19.39	1.93
Completeness [%]	96.3	94.8
Redundancy	21.4
CC(1/2)	0.999	0.766

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