8WIN

Durio zibethinus trypsin inhibitor DzTI-12

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	H 3 2
Unit cell lengths	197.571, 197.571, 91.137
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.740 - 3.000
R-factor	0.2412
Rwork	0.239
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.309
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]	29.740	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.110	1.287
Rmeas	0.115	1.347
Rpim	0.035	0.398
Number of reflections	13733	2202
<I/σ(I)>	13.6	2.1
Completeness [%]	99.9	100
Redundancy	11.2	11.4
CC(1/2)	0.998	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	100 mM sodium acetate, 2 M NaCl