5I2G

1,2-propanediol Dehydration in Roseburia inulinivorans; Structural Basis for Substrate and Enantiomer Selectivity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	80
Detector technology	CCD
Collection date	2014-04-15
Detector	RAYONIX MX300-HS
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	204.333, 83.249, 138.256
Unit cell angles	90.00, 129.90, 90.00

Refinement procedure

Resolution	35.357 - 2.352
R-factor	0.1468
Rwork	0.145
R-free	0.20310
RMSD bond length	0.008
RMSD bond angle	1.041
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1639)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.450
High resolution limit [Å]	2.350	2.350
Rmerge	0.128
Number of reflections	74266
<I/σ(I)>	22.1
Completeness [%]	98.8
Redundancy	7.1
CC(1/2)	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.125 M sodium acetate, 42 % PEG 400 (w/v), and 0.025 M HEPES pH 7.5