5N28

METHYL-COENZYME M REDUCTASE III FROM METHANOTORRIS FORMICICUS MONOCLINIC FORM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99998
Spacegroup name	P 1 21 1
Unit cell lengths	103.680, 81.160, 154.950
Unit cell angles	90.00, 107.80, 90.00

Refinement procedure

Resolution	48.430 - 2.800
R-factor	0.1936
Rwork	0.193
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MCRII from Methanothermobacter wolfeii PDB:5A8W
RMSD bond length	0.008
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.2.08)
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.360	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.103	0.755
Rpim	0.050	0.371
Number of reflections	60676	8783
<I/σ(I)>	10.8	2.1
Completeness [%]	99.9	100
Redundancy	5	5
CC(1/2)	0.997	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2 ul of MCR III from M. formicicus (35 mg/ml) and 1 ul of reservoir solution containing 20% PEG 8000 (w/v), 100 mM MES pH 7.0. The cryoprotection solution contains 20% PEG 8000 (w/v), 100 mM MES pH 7.0, 25% ethylene glycol (v/v).