9QGC

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant Q204K

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	2023-08-14
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	55.360, 68.560, 90.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.159 - 1.239
Rwork	0.129
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.922
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	1.310
High resolution limit [Å]	1.239	1.240
Number of reflections	97454	15219
<I/σ(I)>	15.05	1.32
Completeness [%]	99.5	97
Redundancy	9.31	6.66
CC(1/2)	0.999	0.522

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