8TWT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	65.916, 86.089, 101.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 2.300
R-factor	0.186
Rwork	0.184
R-free	0.21670
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.799
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	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	25947	3958
<I/σ(I)>	15.6	4
Completeness [%]	97.8
Redundancy	12.2
CC(1/2)	0.998	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100 mM MES monohydrate pH 6.0, 20% w/v 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