26DI

The structure of isoeugenol/t-anol synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	77.814, 77.814, 143.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.174 - 2.329
R-factor	0.226336712531
Rwork	0.221
R-free	0.27278
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.634
Data reduction software	xia2.multiplex
Data scaling software	xia2.multiplex
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.300	2.390
High resolution limit [Å]	2.328	2.328
Rmerge	0.250
Rpim	0.051
Number of reflections	19581	1415
<I/σ(I)>	11.3
Completeness [%]	100.0
Redundancy	24.9
CC(1/2)	0.998	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	292.2	Sodium citrate tribasic,CHES