9QGB

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 (engineered Loop Swap from Achromobacter sp. JA81)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99999
Spacegroup name	P 1 21 1
Unit cell lengths	55.220, 67.780, 91.520
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	48.528 - 1.270
Rwork	0.130
R-free	0.16140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.912
Data reduction software	XDS (Jun 30, 2024)
Data scaling software	XDS (Jun 30, 2024)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	1.340
High resolution limit [Å]	1.270	1.270
Number of reflections	178747	26180
<I/σ(I)>	15.95	1.82
Completeness [%]	97.5	90.9
Redundancy	6.75	5.6
CC(1/2)	0.999	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		293	25 mM sodium phosphate pH 7.2, 75 mM NaCl, 25 mM Tris-HCl pH 8.5, 0.1 M NH4Cl, 5 mM CaCl2, 25% (w/v) PEG 3350