8W33

Structure of McrD (methyl-coenzyme M reductase operon protein D) from Methanomassiliicoccus luminyensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95366
Spacegroup name	C 2 2 21
Unit cell lengths	86.062, 90.224, 121.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.150 - 1.650
Rwork	0.178
R-free	0.19240
Structure solution method	SIRAS
RMSD bond length	0.007
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.150	45.150	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.071	0.046	2.263
Rmeas	0.077	0.050	2.437
Rpim	0.029	0.019	0.902
Number of reflections	57078	4905	2792
<I/σ(I)>	16.8	51.7	1.6
Completeness [%]	100.0	99.4	100
Redundancy	13.7	12.2	14
CC(1/2)	0.999	0.998	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	279	MgCl2, CaCl2, MES, imidazole, glycerol, PEG 4000, carboxylic acids mix (formate, acetate, citrate, tartrate, oxamate)