8WFO

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	2022-04-23
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	53.500, 64.281, 128.404
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 1.550
R-factor	0.1775
Rwork	0.176
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.853
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]	29.650	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.094	0.905
Rmeas	0.101	0.978
Rpim	0.038	0.366
Number of reflections	65086	3207
<I/σ(I)>	11.4	2.1
Completeness [%]	99.9	99.9
Redundancy	7.3	7
CC(1/2)	0.996	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	100 mM sodium acetate, 100 mM zinc acetate, 40% PEG 1,000