6O08

Gluconobacter Ene-Reductase (GluER)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	44.695, 49.469, 156.223
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.990 - 1.798
R-factor	0.17589
Rwork	0.173
R-free	0.22285
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6myw
RMSD bond length	0.010
RMSD bond angle	1.584
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.1.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.990	1.830
High resolution limit [Å]	1.798	1.798
Rmerge	0.061	1.235
Rmeas	0.066
Rpim		0.557
Number of reflections	32965
<I/σ(I)>	19.8
Completeness [%]	99.3
Redundancy	12.9
CC(1/2)	1.000	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	100 MM SODIUM ACETATE MONOHYDRATE PH 4.6, 150 MM AMMONIUM SULFATE, 25% (W/V) PEG 4000