7VB8

SbSOMT in complex with resveratrol and nicotinamide adenine dinucleotide(NAD+)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 31 2 1
Unit cell lengths	96.831, 96.831, 168.038
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.462 - 1.720
Rwork	0.163
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MrBUMP generated chimeric model
RMSD bond length	0.010
RMSD bond angle	1.639
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.462	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.060	0.941
Rmeas	0.063	1.010
Rpim	0.020	0.357
Number of reflections	97225	4621
<I/σ(I)>	30.2	2.9
Completeness [%]	99.8	97.1
Redundancy	19.4	14.6
CC(1/2)	1.000	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.1 M sodium acetate pH 4.6, 0.2 M sodium acetate , 0.2 M ammonium chloride, 2.5% (w/v) polyethylene glycol 4000