7E6W

Crystal structure of Sesquisabinene B Synthase 1 mutant G418A and F419N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	54.067, 61.030, 182.710
Unit cell angles	90.00, 93.04, 90.00

Refinement procedure

Resolution	45.610 - 3.100
R-factor	0.2398
Rwork	0.238
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k16
RMSD bond length	0.011
RMSD bond angle	1.553
Data reduction software	XDS (Feb 1,2021)
Data scaling software	Aimless (1.11.21)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.580	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.081	0.859
Rmeas	0.097	1.000
Rpim	0.053	0.554
Number of reflections	21943	3923
<I/σ(I)>	11.5	1.7
Completeness [%]	99.8	99.8
Redundancy	6.2	6.4
CC(1/2)	0.999	0.895

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