11OW

Crystal Structure of Honey Truffle Active Component 1 through 4 with 1,4-butanediol bound (Orthorhombic P form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-13
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	48.201, 58.627, 84.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.450 - 1.180
R-factor	0.1279
Rwork	0.127
R-free	0.15200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.015
Data reduction software	SAINT
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.0_5740: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.450	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.094	1.364
Rmeas	0.097	1.450
Rpim	0.026	0.487
Total number of observations	1077965	34097
Number of reflections	79723	3914
<I/σ(I)>	18.8	1.7
Completeness [%]	100.0
Redundancy	13.5	8.7
CC(1/2)	0.999	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	20% (v/v) Glycerol, 10% (w/v) PEG 4000, 0.05 M Tris, 0.05 M BICINE pH 8.5, 0.02 M 1,2-Propanediol, 0.02 M 2-Propanol, 0.02 M 1,4-Butanediol, 0.02 M 1,3-Propanediol, 0.01 M Spermine tetrahydrochloride, 0.01 M Spermidine trihydrochloride, 0.01 M 1,4-Diaminobutane dihydrochloride, 0.01 M DL-Ornithine monohydrochloride