8TWN

Crystal structure of nitrile synthase AetD with substrate bound

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	2022-07-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9792
Spacegroup name	P 65 2 2
Unit cell lengths	101.554, 101.554, 129.094
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.250 - 2.080
R-factor	0.1842
Rwork	0.183
R-free	0.21320
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.883
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	2.210
High resolution limit [Å]	2.080	2.080
Number of reflections	22444	3470
<I/σ(I)>	9.6
Completeness [%]	92.4
Redundancy	9.1
CC(1/2)	0.995	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	100 mM MES monohydrate pH 6.0, 20% PEG 4000, 110 mM malonic acid, 15 mM ammonium citrate tribasic, 7.2 mM succinic acid, 18 mM DL-malic acid, 24 mM sodium acetate trihydrate, 30 mM sodium formate, 9.6 mM ammonium tartrate dibasic