9Y6I

Avermitilol synthase: Complex with Mg, inorganic pyrophosphate, and benzyltriethyl ammonium cation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	95.531, 56.328, 72.636
Unit cell angles	90.00, 125.15, 90.00

Refinement procedure

Resolution	44.090 - 1.280
R-factor	0.1974
Rwork	0.197
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.835
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.084	0.634
Rpim	0.053	0.053
Number of reflections	67371	1560
<I/σ(I)>	8.1	1.5
Completeness [%]	82.3	38.5
Redundancy	3.2	1.8
CC(1/2)	0.992	0.435

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	8 mg/mL avermitilol synthase, 0.1 M bis-tris propane (pH 8.5-9.4), 30%PEG 6000, and 0.3-0.5% n-dodecyl-beta-D-maltoside