9QWE

X-ray structure of furin (PCSK3) in complex with the biphenyl-derived compound 27 (mi2471)

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	2024-09-26
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967697
Spacegroup name	P 65 2 2
Unit cell lengths	131.064, 131.064, 155.059
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.900 - 1.600
R-factor	0.1528
Rwork	0.151
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.921
Data reduction software	XDS (VERSION Jun 30, 2024)
Data scaling software	XDS (VERSION Jun 30, 2024)
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	0.027	4.812
Number of reflections	103405	15276
<I/σ(I)>	13.19	1.16
Completeness [%]	97.1	92.9
Redundancy	20.4
CC(1/2)	0.998	0.425

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