8F7U

Macrocyclic Plasmin Inhibitor

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	2020-04-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	48.710, 50.305, 92.456
Unit cell angles	90.00, 93.11, 90.00

Refinement procedure

Resolution	48.640 - 1.470
R-factor	0.1737
Rwork	0.173
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.320	48.638	1.550
High resolution limit [Å]	1.470	4.650	1.470
Rmerge		0.032	0.202
Rmeas	0.048	0.035	0.220
Rpim	0.019	0.014	0.086
Total number of observations	484926	15951	70130
Number of reflections	76283	2525	10984
<I/σ(I)>	20.6	44	6.8
Completeness [%]	99.9	99.9	99.1
Redundancy	6.4	6.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	14% PEG 4000, 90-140 mM Ammonium sulfate, 100 mM MES