9DL3

Structure of proline utilization A complexed with quinoline-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2023-06-30
Detector	RDI CMOS_8M
Wavelength(s)	1.072156
Spacegroup name	P 1 21 1
Unit cell lengths	100.961, 102.330, 127.061
Unit cell angles	90.00, 105.96, 90.00

Refinement procedure

Resolution	48.530 - 1.770
R-factor	0.1774
Rwork	0.177
R-free	0.21290
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.844
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]	48.530	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.079	0.917
Rmeas	0.094	1.192
Rpim	0.051	0.749
Total number of observations		20177
Number of reflections	412629	8678
<I/σ(I)>	12.3	0.8
Completeness [%]	95.5
Redundancy	3.3	2.3
CC(1/2)	0.996	0.426

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, 0.15 M ammonium sulfate, and 22% (w/v) PEG 3350. Crystal was soaked in cryobuffer containing 50 mM quinoline-2-carboxylic acid and 20% PEG 200