9E0D

Structure of proline utilization A complexed with piperonyl alcohol

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	100.286, 101.515, 125.584
Unit cell angles	90.00, 106.38, 90.00

Refinement procedure

Resolution	46.780 - 1.330
R-factor	0.1757
Rwork	0.175
R-free	0.19300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.908
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]	48.110	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.065	2.102
Rmeas	0.070	2.299
Rpim	0.026	0.913
Total number of observations		107455
Number of reflections	1017897	17707
<I/σ(I)>	13.1	0.6
Completeness [%]	93.9
Redundancy	7	6.1
CC(1/2)	0.999	0.353

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 12 mM piperonyl alcohol. Crystal was soaked in cryobuffer containing 25 mM piperonyl alcohol and 20% PEG 200