6K16

Crystal Structure of Sesquisabinene B Synthase 1 from Santalum album

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-14
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	141.059, 85.821, 53.399
Unit cell angles	90.00, 97.56, 90.00

Refinement procedure

Resolution	36.572 - 2.200
R-factor	0.2002
Rwork	0.197
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3n0f
RMSD bond length	0.021
RMSD bond angle	1.626
Data reduction software	XDS (Jun 1,2017)
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.160	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.570
Rmeas	0.095	0.775
Rpim	0.063	0.520
Number of reflections	32042	2760
<I/σ(I)>	9.3	2
Completeness [%]	99.8	99.8
Redundancy	3.7	3.8
CC(1/2)	0.996	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2M Magnesium Formate