9QWB

X-ray structure of furin (PCSK3) in complex with the biphenyl-derived compound 26 (mi2456)

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	131.047, 131.047, 155.299
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.900 - 1.600
R-factor	0.1322
Rwork	0.131
R-free	0.15760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.948
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]	42.900	1.700
High resolution limit [Å]	1.600	1.600
Rmeas	0.110	1.997
Number of reflections	100122	15832
<I/σ(I)>	20.34	1.77
Completeness [%]	96.8	96.2
Redundancy	21.4
CC(1/2)	1.000	0.736

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