5MIM

Xray structure of human furin bound with the 2,5-dideoxystreptamine derived small molecule inhibitor 1n

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 65 2 2
Unit cell lengths	132.204, 132.204, 155.727
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.694 - 1.900
R-factor	0.1656
Rwork	0.165
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxg
RMSD bond length	0.007
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.120	2.020
High resolution limit [Å]	1.900	1.900
Rmerge	0.131	0.791
Number of reflections	63025
<I/σ(I)>	11.04	2.17
Completeness [%]	99.2	97.6
Redundancy	4.9	4.8
CC(1/2)	0.996	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	CRYSTALLIZATION SOLUTION: 100 MM MES, 200 MM K/NAH2PO4, PH 5.5-6.0, 3-4 M NACL, 3% DMSO; RESERVOIR SOLUTION: 3-4 M NACL