8TWW

Crystal structure of nitrile synthase AetD with substrate bound and cofactor fully assembled

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	65.980, 88.131, 102.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 2.000
R-factor	0.1958
Rwork	0.195
R-free	0.21830
Structure solution method	SAD
RMSD bond length	0.002
RMSD bond angle	0.603
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.000	2.000
Number of reflections	40402	6430
<I/σ(I)>	13.19	4.2
Completeness [%]	98.7
Redundancy	9
CC(1/2)	0.997	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	250 mM ammonium sulfate, 20% w/v PEG 3350