9YB7

SFTI-1 containing L-2-Thiaproline at residue 8 in complex with 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	PIXEL
Collection date	2023-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 65 2 2
Unit cell lengths	56.712, 56.712, 261.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.980 - 1.470
R-factor	0.1588
Rwork	0.157
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.980	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.124	6.250
Rmeas	0.125	6.333
Rpim	0.020	1.009
Total number of observations	1711092	81066
Number of reflections	43934	2124
<I/σ(I)>	19.8	1
Completeness [%]	100.0
Redundancy	38.9	38.2
CC(1/2)	1.000	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.1 M Ammonium sulfate, 50 mM Tris pH 8.15