6D3X

Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	78.728, 80.127, 83.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.552 - 1.800
R-factor	0.1902
Rwork	0.189
R-free	0.21610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 5UGG & 1SFI
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.724	46.552	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.054	1.140
Rmeas	0.198	0.058	1.214
Rpim	0.068	0.021	0.416
Number of reflections	49556	1727	7157
<I/σ(I)>	8.1	9.7	0.6
Completeness [%]	100.0	99.8	100
Redundancy	8.1	7.6	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	21% PEG4000, 0.1 M magnesium chloride, 0.1 M sodium citrate