9D29

Crystal structure of (+)-sabinene synthase from Thuja plicata: condition 2

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	2022-11-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	271.992, 88.416, 190.649
Unit cell angles	90.00, 134.25, 90.00

Refinement procedure

Resolution	29.130 - 2.720
R-factor	0.1787
Rwork	0.178
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.130	2.820
High resolution limit [Å]	2.720	2.720
Rmerge	0.124	0.909
Rpim	0.070	0.534
Number of reflections	86085	8101
<I/σ(I)>	8.3	1.2
Completeness [%]	98.8
Redundancy	4
CC(1/2)	0.995	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	5 mg/mL sabinene synthase, 0.1 M bis-tris (pH 5.5), 1.8 M ammonium sulfate