7WAR

SbSOMT in complex with pinostilbene 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	2021-02-02
Detector	PSI PILATUS 6M
Wavelength(s)	0.9784
Spacegroup name	P 31 2 1
Unit cell lengths	96.700, 96.700, 166.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.712 - 2.101
Rwork	0.171
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vb8
RMSD bond length	0.014
RMSD bond angle	2.023
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.712	2.140
High resolution limit [Å]	2.101	2.101
Rmerge	0.218	0.724
Rmeas	0.238	0.788
Rpim	0.094	0.310
Number of reflections	53180	5048
<I/σ(I)>	9.2	2
Completeness [%]	99.8	99
Redundancy	6.4	6.5
CC(1/2)	0.891	0.790

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