9E0B

Structure of proline utilization A complexed with (2,3-dihydro-1-benzofuran-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)	1.00010
Spacegroup name	P 1 21 1
Unit cell lengths	100.531, 101.762, 126.019
Unit cell angles	90.00, 106.30, 90.00

Refinement procedure

Resolution	45.010 - 1.470
R-factor	0.1782
Rwork	0.177
R-free	0.20000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.892
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]	48.250	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.098	2.553
Rmeas	0.106	2.746
Rpim	0.040	1.005
Total number of observations		143821
Number of reflections	786650	19700
<I/σ(I)>	11.8	0.8
Completeness [%]	97.2
Redundancy	7	7.3
CC(1/2)	0.999	0.370

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 30 mM (2,3-dihydro-1-benzofuran-5-yl)methanol. Crystal was soaked in cryobuffer containing 125 mM (2,3-dihydro-1-benzofuran-5-yl)methanol and 20% PEG 200