9D28

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	273.290, 89.810, 194.520
Unit cell angles	90.00, 134.89, 90.00

Refinement procedure

Resolution	96.810 - 2.320
R-factor	0.213
Rwork	0.213
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.901
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.810	2.400
High resolution limit [Å]	2.320	2.320
Rmerge	0.072	1.047
Rpim	0.029	0.418
Number of reflections	143268	14298
<I/σ(I)>	13.4	1.6
Completeness [%]	99.2
Redundancy	7
CC(1/2)	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	10 mg/ml sabinene synthase, 3.5 M sodium formate (pH 7.0), 10 mM TCEP