8WE5

Durio zibethinus trypsin inhibitor DzTI-6

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	2021-12-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	98.584, 99.456, 115.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.110 - 1.850
R-factor	0.1546
Rwork	0.153
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.872
Data reduction software	XDS (Jan 10, 2022 BUILT=20220110)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.950	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.108	0.856
Rmeas	0.116	0.921
Rpim	0.043	0.339
Number of reflections	97533	4761
<I/σ(I)>	13.5	2
Completeness [%]	100.0	99.9
Redundancy	7.4	7.4
CC(1/2)	0.998	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	100 mM Tris, 30% PEG 6,000