9D2A

Crystal structure of (+)-sabinene synthase from Thuja plicata: condition 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92
Spacegroup name	C 1 2 1
Unit cell lengths	274.483, 90.769, 193.942
Unit cell angles	90.00, 134.79, 90.00

Refinement procedure

Resolution	34.410 - 2.210
R-factor	0.1984
Rwork	0.198
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.412	2.355
High resolution limit [Å]	2.210	2.210
Rmerge	0.069	0.789
Rpim	0.039	0.446
Number of reflections	141612	1910
<I/σ(I)>	10.1
Completeness [%]	94.1
Redundancy	4
CC(1/2)	0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	10 mg/mL sabinene synthase, 3.5 M sodium formate (pH 7.0), 10 mM TCEP, soaked in metal and ligand solution overnight