9YBC

SFTI-1 containing L-2-Selenaproline at residue 13 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	2025-07-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	62.599, 63.833, 69.195
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.420 - 1.900
R-factor	0.1764
Rwork	0.174
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.174
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]	46.920	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.203	0.952
Rmeas	0.211	0.990
Rpim	0.058	0.270
Total number of observations	296474	18491
Number of reflections	22313	1398
<I/σ(I)>	10.5	3.3
Completeness [%]	99.3
Redundancy	13.3	13.2
CC(1/2)	0.994	0.781

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