9DL9

Structure of proline utilization A co-crystallized with 4-methoxybenzyl 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)	1.000090
Spacegroup name	P 1 21 1
Unit cell lengths	100.745, 101.959, 126.167
Unit cell angles	90.00, 106.32, 90.00

Refinement procedure

Resolution	46.990 - 1.320
R-factor	0.1692
Rwork	0.168
R-free	0.18780
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.961
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]	48.340	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.052	1.720
Rmeas	0.056	1.942
Rpim	0.021	0.886
Total number of observations		80807
Number of reflections	1056665	17661
<I/σ(I)>	16.6	0.7
Completeness [%]	94.3
Redundancy	6.6	4.6
CC(1/2)	0.999	0.352

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 20 mM 4-Methoxybenzyl alcohol. Crystal was soaked in cryobuffer containing 67 mM 4-Methoxybenzyl alcohol and 20% PEG 200