9QGF

Crystal structure of an NADH-accepting ene reductase variant NostocER1-L1,5 mutant T354K

This is a non-PDB format compatible entry.

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	55.500, 68.080, 91.710
Unit cell angles	90.00, 93.70, 90.00

Refinement procedure

Resolution	48.799 - 1.444
Rwork	0.142
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.828
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]	48.800	1.530
High resolution limit [Å]	1.440	1.440
Number of reflections	120777	19339
<I/σ(I)>	9.63	1.2
Completeness [%]	98.8	98.3
Redundancy	6.84	6.54
CC(1/2)	0.998	0.526

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