7E9R

Crystal structure of Sesquisabinene B Synthase 1 mutant T313S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	81.877, 82.058, 136.830
Unit cell angles	99.77, 91.55, 119.78

Refinement procedure

Resolution	45.620 - 3.410
R-factor	0.2399
Rwork	0.238
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k16
RMSD bond length	0.007
RMSD bond angle	1.122
Data reduction software	XDS (Feb 1, 2021)
Data scaling software	Aimless (1.11.21)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.620	3.550
High resolution limit [Å]	3.410	3.410
Rmerge	0.247	0.757
Rmeas	0.349	1.070
Rpim	0.247	0.757
Number of reflections	40630	4530
<I/σ(I)>	3.4	1.2
Completeness [%]	98.4	96.6
Redundancy	2.2	2.1
CC(1/2)	0.931	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1M MES (pH-6.5), 0.1M Magnesium Acetate, 10% PEG 10,000