9YB8

SFTI-1 containing L-2-Thiaproline at residue 9 in complex with Trypsin

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	PIXEL
Collection date	2023-08-03
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	61.563, 63.009, 69.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.590 - 1.220
R-factor	0.1404
Rwork	0.139
R-free	0.16120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.071
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]	46.590	1.240
High resolution limit [Å]	1.220	1.220
Rmerge	0.116	2.517
Rmeas	0.120	2.616
Rpim	0.032	0.706
Total number of observations	1079683	53343
Number of reflections	80474	3954
<I/σ(I)>	12.2	1.2
Completeness [%]	99.7
Redundancy	13.4	13.5
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.2 M Ammonium sulfate, 50 mM Tris pH 8.15