9Y6L

Avermitilol synthase A177S: 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	2025-07-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	95.571, 56.096, 72.693
Unit cell angles	90.00, 125.34, 90.00

Refinement procedure

Resolution	29.890 - 1.290
R-factor	0.179
Rwork	0.178
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.880
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]	29.890	1.320
High resolution limit [Å]	1.290	1.300
Rmerge	0.076	0.912
Rpim	0.039	0.652
Number of reflections	73659	2304
<I/σ(I)>	9.2
Completeness [%]	94.4
Redundancy	4.4
CC(1/2)	0.998	0.332

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	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