29ST

Azetidine-1- carboxylic acid synthase AzeJ from Saccharotrix sp. NRRL B-16348

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99990
Spacegroup name	I 2 2 2
Unit cell lengths	116.299, 150.572, 194.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.080 - 2.670
R-factor	0.2125
Rwork	0.211
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.641
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]	46.080	2.820
High resolution limit [Å]	2.670	2.670
Rmerge	0.247	2.895
Rmeas	0.252	2.949
Rpim	0.048	0.556
Total number of observations	1333711
Number of reflections	48599	6940
<I/σ(I)>	12.7	1
Completeness [%]	99.8	97
Redundancy	27.4	27.5
CC(1/2)	0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.1 M LiCl 0.1 M Tris/HCl pH 7 Cryo protection: 10% (v/v) (R,R)-2,3-butanediol