9Y6K

Avermitilol synthase T215V: 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	95.373, 56.503, 72.557
Unit cell angles	90.00, 125.15, 90.00

Refinement procedure

Resolution	31.460 - 1.420
R-factor	0.1853
Rwork	0.184
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.831
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]	31.460	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.073	1.053
Rpim	0.052	0.736
Number of reflections	59408	2890
<I/σ(I)>	8.5
Completeness [%]	99.5
Redundancy	3.3
CC(1/2)	0.998	0.344

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