9DL7

Structure of proline utilization A complexed with 1-(4-fluorophenyl)thiourea

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)	1.000018
Spacegroup name	P 1 21 1
Unit cell lengths	101.135, 101.867, 126.557
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	46.970 - 1.720
R-factor	0.2091
Rwork	0.208
R-free	0.24000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.813
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]	46.970	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.217	2.356
Rmeas	0.238	2.544
Rpim	0.096	0.953
Total number of observations		89890
Number of reflections	503696	12912
<I/σ(I)>	6.2	0.6
Completeness [%]	99.4
Redundancy	6.5	7
CC(1/2)	0.981	0.397

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 19 mM 1-(4-fluorophenyl)thiourea and 20% PEG 200