6AG9

Crystal structure of uPA in complex with 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2- carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	H 3
Unit cell lengths	120.560, 120.560, 42.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.871 - 1.630
R-factor	0.1831
Rwork	0.182
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dva
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.800	1.670
High resolution limit [Å]	1.630	1.630
Rmerge	0.058	0.633
Number of reflections	28223	2106
<I/σ(I)>	3.8
Completeness [%]	98.6
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	50mM sodium citrate, pH 4.6, 2.0M ammonium sulfate supplemented with 5% polyethylene glycol 400