9DL4

Structure of proline utilization A complexed with 2-pyridinethiol

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	2023-07-01
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	101.155, 102.373, 127.504
Unit cell angles	90.00, 106.29, 90.00

Refinement procedure

Resolution	40.770 - 1.800
R-factor	0.1955
Rwork	0.194
R-free	0.22420
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.823
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]	48.550	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.074	1.190
Rmeas	0.081	1.286
Rpim	0.031	0.483
Total number of observations		79769
Number of reflections	426838	11331
<I/σ(I)>	14.8	1.6
Completeness [%]	99.8
Redundancy	6.8	7
CC(1/2)	0.999	0.628

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, 0.2 M ammonium sulfate, and 20% (w/v) PEG 3350. Crystal was soaked in cryobuffer containing 25 mM 2-pyridinethiol and 20% PEG 200