7BN6

Crystal structure of G. sulphuraria ene-reductase GsOYE in complex with b-angelica lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	56.703, 76.482, 86.072
Unit cell angles	90.00, 93.04, 90.00

Refinement procedure

Resolution	48.480 - 1.500
R-factor	0.2331
Rwork	0.232
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s0g
RMSD bond length	0.008
RMSD bond angle	1.041
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.480	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.049	0.433
Number of reflections	288040	27828
<I/σ(I)>	10.8	1.83
Completeness [%]	97.9
Redundancy	2.5
CC(1/2)	0.997	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M MgCl2 hexahydrate or 0.2 M CaCl2 dihydrate, 0.1 M MES pH 6.0, 20 % w/v PEG 6000