7O6Z

Structure of a neodymium-containing, XoxF1-type methanol dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.99985
Spacegroup name	P 1 21 1
Unit cell lengths	89.870, 70.180, 97.230
Unit cell angles	90.00, 91.39, 90.00

Refinement procedure

Resolution	48.600 - 2.300
R-factor	0.1969
Rwork	0.195
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mae
RMSD bond length	0.005
RMSD bond angle	1.141
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.600	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.065	0.787
Number of reflections	51250	3810
<I/σ(I)>	8.4
Completeness [%]	94.8	96.1
Redundancy	2
CC(1/2)	0.997	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.01 M nickel chloride, 20% (w/v) PEG 2000 monomethyl ether, and 0.1 M Tris/HCl pH 8.5