6D3Y

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	2016-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	85.905, 41.506, 79.527
Unit cell angles	90.00, 109.63, 90.00

Refinement procedure

Resolution	40.455 - 1.320
R-factor	0.1921
Rwork	0.191
R-free	0.21320
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]	74.903	40.455	1.390
High resolution limit [Å]	1.320	4.170	1.320
Rmerge		0.060	1.064
Rmeas	0.115	0.068	1.241
Rpim	0.056	0.032	0.630
Number of reflections	60637	2068	8280
<I/σ(I)>	9.2	7.6	0.6
Completeness [%]	97.5	99.9	92.3
Redundancy	4.1	4.1	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1 M 2-ethanesulfonic acid, 0.15 M ammonium sulfate, 13% PEG4000