9FIL

Crystal Structure of reduced NuoEF variant E222K(NuoF) from Aquifex aeolicus bound to NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9724
Spacegroup name	P 21 21 21
Unit cell lengths	64.136, 115.539, 189.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.403 - 2.540
Rwork	0.201
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.461
Data reduction software	XDS (VERSION Jan 31, 2020 BUILT=20200131)
Data scaling software	Aimless (0.7.15)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.403	2.630
High resolution limit [Å]	2.540	2.540
Rpim	0.139	0.462
Number of reflections	47056	4549
<I/σ(I)>	5.2
Completeness [%]	99.3
Redundancy	3.9
CC(1/2)	0.976	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	281	0.1 M Tris pH 7.1, 0.85 M Na3-citrate, 0.1 M NaCl