9E0A

Structure of proline utilization A complexed with 1,4-benzenedimethanol

This is a non-PDB format compatible entry.

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	2023-12-16
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.00008
Spacegroup name	P 1 21 1
Unit cell lengths	100.715, 102.066, 126.176
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	47.030 - 1.390
R-factor	0.1728
Rwork	0.172
R-free	0.19090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.912
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]	48.310	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.074	2.493
Rmeas	0.080	2.694
Rpim	0.030	1.009
Total number of observations		161024
Number of reflections	946557	23190
<I/σ(I)>	13.5	0.7
Completeness [%]	98.3
Redundancy	7	6.9
CC(1/2)	0.997	0.332

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 18% (w/v) PEG 3350. Enzyme was incubated with 24 mM 1,4-benzenedimethanol. Crystal was soaked in cryobuffer containing 50 mM 1,4-benzenedimethanol and 20% PEG 200