9JAV

Crystal structure of NAD-dependent methanol dehydrogenase 2 from Bacillus methanolicus MGA3 in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-08
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	83.520, 204.100, 258.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.920 - 2.600
R-factor	0.1786
Rwork	0.175
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.012
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.920	2.850
High resolution limit [Å]	2.600	2.600
Rmerge	0.242	1.199
Rmeas	0.252	1.244
Rpim	0.068	0.329
Total number of observations		74063
Number of reflections	136361	5238
<I/σ(I)>	12.6	3.1
Completeness [%]	100.0
Redundancy	13.6	14.1
CC(1/2)	0.996	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M sodium formate, 0.1 M Bis Tris propane, pH 6.5, 20 % PEG 3350