6D40

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 MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	85.318, 41.754, 78.996
Unit cell angles	90.00, 109.57, 90.00

Refinement procedure

Resolution	40.195 - 1.430
R-factor	0.1868
Rwork	0.186
R-free	0.21000
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 (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.434	40.195	1.510
High resolution limit [Å]	1.430	4.520	1.430
Rmerge		0.042	0.628
Rmeas	0.074	0.048	0.724
Rpim	0.036	0.023	0.355
Total number of observations	200154	6652	28738
Number of reflections	48727	1628	7058
<I/σ(I)>	10.4	27.5	2
Completeness [%]	100.0	99.9	100
Redundancy	4.1	4.1	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	15% PEG4000, 0.1 M MES, 0.15 M ammonium sulfate