6VXY

Triazole bridged SFTI1 inhibitor in complex with beta-trypsin

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	2020-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953730
Spacegroup name	P 21 21 21
Unit cell lengths	46.319, 64.861, 70.149
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.204 - 1.398
R-factor	0.2139
Rwork	0.212
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sfi
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.623	1.420
High resolution limit [Å]	1.396	1.398
Rmerge	0.114	1.043
Rpim	0.034
Number of reflections	42301	1604
<I/σ(I)>	9
Completeness [%]	98.8
Redundancy	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	Precipitant: 30% PEG4000, TrisBase (0.1m 8.5 pH), NH4Ac (0.26 M). Protein solution: 22 mg/mL in TrisHCL (0.1M, pH 8.0) with CaCl2 (10 mM). Seeded from trypsin crystals