9YBA

SFTI-1 containing L-2-Selenaproline at residue 8 in complex with Trypsin

This is a non-PDB format compatible entry.

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	2024-06-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	62.098, 63.478, 69.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 1.170
R-factor	0.1537
Rwork	0.153
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.052
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]	46.860	1.190
High resolution limit [Å]	1.170	1.170
Rmerge	0.062	0.833
Rmeas	0.064	0.867
Rpim	0.017	0.239
Total number of observations	1243224	56783
Number of reflections	93225	4473
<I/σ(I)>	20.9	3
Completeness [%]	99.9
Redundancy	13.3	12.7
CC(1/2)	1.000	0.884

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