9QGE

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant D352K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-10
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03321
Spacegroup name	P 1 21 1
Unit cell lengths	55.400, 68.160, 91.630
Unit cell angles	90.00, 94.07, 90.00

Refinement procedure

Resolution	48.849 - 1.433
Rwork	0.151
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.743
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]	50.000	1.520
High resolution limit [Å]	1.430	1.430
Number of reflections	122540	19435
<I/σ(I)>	10.36	1.37
Completeness [%]	98.3	96.8
Redundancy	5.12	4.98
CC(1/2)	0.997	0.565

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, 15% (w/v) PEG 6000