7BLF

Crystal structure of ene-reductase OYE4 from Botryotinia fuckeliana (BfOYE4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.966
Spacegroup name	P 21 2 21
Unit cell lengths	62.040, 92.061, 161.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.030 - 2.150
R-factor	0.1829
Rwork	0.181
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nux
RMSD bond length	0.009
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.070	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.117	0.748
Total number of observations	275861
Number of reflections	96306	22734
<I/σ(I)>	9.4	2.3
Completeness [%]	99.5
Redundancy	5.4	5.1
CC(1/2)	0.993	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM Na-HEPES, 28% v/v PEG 400 and 200 mM CaCl2