6Q2E

Crystal structure of Methanobrevibacter smithii Dph2 bound to 5'-methylthioadenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	63.082, 81.020, 130.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.902 - 1.768
R-factor	0.1823
Rwork	0.180
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Candidatus methanoperedens nitroreducens Dph2 bound to S-adenosylhomocysteine (PDB entry 6BXO)
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	131.000	1.860
High resolution limit [Å]	1.768	1.770
Rmerge	0.033
Number of reflections	64613	9037
<I/σ(I)>	19.3
Completeness [%]	97.6
Redundancy	3.9
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM bistrispropane, pH 6.5, 16-17 % (w/v) PEG2000 monomethyl ether, 6 mM 5'-methylthioadenosine and 14 mM 2-aminobutyrate. After drops were formed by combining the sample and reservoir solutions, 300 mM NaCl was added to the reservoirs prior to sealing