9E0E

Structure of proline utilization A complexed with (1H-indol-5-yl)methanol

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	100.457, 101.500, 125.333
Unit cell angles	90.00, 106.51, 90.00

Refinement procedure

Resolution	46.750 - 1.370
R-factor	0.174
Rwork	0.173
R-free	0.19200
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.902
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]	46.750	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.077	1.988
Rmeas	0.083	2.175
Rpim	0.031	0.865
Total number of observations		137607
Number of reflections	967998	22701
<I/σ(I)>	12.2	0.7
Completeness [%]	97.8
Redundancy	6.9	6.1
CC(1/2)	0.999	0.285

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 (1H-indol-5-yl)methanol. The stock solution of (1H-indol-5-yl)methanol was resuspended in 50% (w/v) PEG 3350 for crystal studies. Crystal was soaked in cryobuffer containing 100 mM (1H-indol-5-yl)methanol and 20% PEG 200