8WHC

Durio zibethinus trypsin inhibitor DzTI-9

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	66.305, 70.413, 203.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.990 - 1.950
R-factor	0.1809
Rwork	0.179
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.979
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]	29.990	1.990
High resolution limit [Å]	1.950	1.950
Rmerge	0.082	1.021
Rmeas	0.089	1.097
Rpim	0.033	0.399
Number of reflections	70433	4456
<I/σ(I)>	13.7	2.1
Completeness [%]	99.9	99.9
Redundancy	7.3
CC(1/2)	0.998	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	289	100 mM sodium acetate, 8% PEG 4,000