8WK1

Bovine trypsin in complex with Durio zibethinus trypsin inhibitor DzTI-4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-17
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	70.473, 72.055, 147.495
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.760 - 2.000
R-factor	0.1797
Rwork	0.177
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.962
Data reduction software	XDS (Jan 10, 2022 BUILT=20220110)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.760	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.115	0.922
Rmeas	0.124	0.989
Rpim	0.045	0.356
Number of reflections	51078	3718
<I/σ(I)>	11.2	2.2
Completeness [%]	99.2	98.6
Redundancy	7.4	7.6
CC(1/2)	0.997	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	100 mM sodium acetate, 200 mM ammonium sulfate, 25% PEG 4,000