7WAS

SbSOMT in complex with pterostilbene 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	96.469, 96.469, 169.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.421 - 2.401
Rwork	0.187
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7vb8
RMSD bond length	0.015
RMSD bond angle	1.993
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]	31.421	2.440
High resolution limit [Å]	2.401	2.401
Rmerge	0.199	0.955
Rmeas	0.204	0.982
Rpim	0.046	0.228
Number of reflections	36363	1774
<I/σ(I)>	7.5	0.8
Completeness [%]	99.8	99.9
Redundancy	19.5	6.5
CC(1/2)	0.915	0.871

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