5N2A

METHYL-COENZYME M REDUCTASE III FROM METHANOTORRIS FORMICICUS TRIGONAL 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 PILATUS3 6M
Wavelength(s)	0.99998
Spacegroup name	P 32 2 1
Unit cell lengths	127.699, 127.699, 160.376
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.850 - 2.800
R-factor	0.1991
Rwork	0.198
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a8w
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.0.05)
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.130	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.188	0.739
Rpim	0.094	0.371
Number of reflections	37773	5454
<I/σ(I)>	7.4	2.3
Completeness [%]	99.9	100
Redundancy	5	4.9
CC(1/2)	0.987	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Three single crystals appeared after one year and could be immediately fished. The drop contained a mixture of 0.8 ul of 35 mg/ml of MCR III Methanotorris formicicus and 0.8 ul of the reservoir solution containing 200 mM potassium bromide, 200 mM potassium thiocyanate, 100 mM Na cacodylate pH 6.5, 3% (w/v) PGA-LM, and 30% PEG 400 (v/v).