9J0C

Site-Specific Introduction of Sulfoxides and Sulfones into Polyketide Scaffold through a Relayed Chemo-Biosynthetic Strategy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96183
Spacegroup name	P 63 2 2
Unit cell lengths	124.040, 124.040, 134.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.760 - 1.600
R-factor	0.1724
Rwork	0.172
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.805
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1.5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.760	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	80119	3737
<I/σ(I)>	37.6
Completeness [%]	99.4
Redundancy	17.3
CC(1/2)	1.000	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350 and 30% v/v MPD, 0.1 M imidazole, pH 7.