9DL2

Structure of proline utilization A complexed with 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-21
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.000034
Spacegroup name	P 1 21 1
Unit cell lengths	100.396, 101.723, 126.293
Unit cell angles	90.00, 106.23, 90.00

Refinement procedure

Resolution	46.900 - 1.550
R-factor	0.1685
Rwork	0.167
R-free	0.18960
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.200	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.046	0.716
Rmeas	0.055	0.844
Rpim	0.029	0.442
Total number of observations		61933
Number of reflections	658070	17375
<I/σ(I)>	14.1	1.6
Completeness [%]	98.3
Redundancy	3.4	3.6
CC(1/2)	0.998	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 0.1 M HEPES, pH 7.5, 0.1 M sodium formate, 0.1 M magnesium chloride, 0.25 M ammonium sulfate, and 18% (w/v) PEG 3350. Enzyme was incubated with 10 mM 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid and 5 mM NAD+. Crystal was soaked in cryobuffer containing 50 mM 2,3-dihydro-1,4-benzodioxine-5-carboxylic acid and 20% PEG 200