8R2E

X-ray crystallographic structure of SnoaL2 in complex with the polyketide reaction product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	110
Detector technology	PIXEL
Collection date	2018-11-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	52.960, 62.195, 89.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.000 - 2.000
R-factor	0.19673
Rwork	0.195
R-free	0.23821
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.894
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.770	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.092	0.736
Rpim	0.070	0.583
Number of reflections	19854	1348
<I/σ(I)>	9	1.5
Completeness [%]	96.7	89.7
Redundancy	2.1
CC(1/2)	0.997	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES pH 6.5, 0.2 M MgCl2, 25% PEG3350, ligand at 2 mM