9DL8

Structure of proline utilization A soaked 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	2023-10-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.000034
Spacegroup name	P 1 21 1
Unit cell lengths	100.748, 101.301, 125.202
Unit cell angles	90.00, 106.34, 90.00

Refinement procedure

Resolution	48.340 - 1.640
R-factor	0.167
Rwork	0.166
R-free	0.19250
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.852
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	1.670
High resolution limit [Å]	1.640	1.640
Rmerge	0.050	0.757
Rmeas	0.059	0.894
Rpim	0.032	0.470
Total number of observations		51748
Number of reflections	553478	14497
<I/σ(I)>	15.1	1.6
Completeness [%]	98.9
Redundancy	3.4	3.6
CC(1/2)	0.999	0.633

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. Enzyme was incubated with 5 mM NAD+. Crystal was soaked in cryobuffer containing 67 mM 4-Methoxybenzyl alcohol and 20% PEG 200 for 24 hours