7B2H

Crystal structure of the methyl-coenzyme M reductase from Methanothermobacter Marburgensis derivatized with xenon

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-08
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	2.07
Spacegroup name	P 1 21 1
Unit cell lengths	81.719, 116.386, 123.070
Unit cell angles	90.00, 92.36, 90.00

Refinement procedure

Resolution	48.170 - 2.120
R-factor	0.1786
Rwork	0.177
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a0y
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.170	2.198
High resolution limit [Å]	2.120	2.120
Rmerge	0.090	1.173
Rmeas	0.098	1.339
Rpim	0.038	0.625
Number of reflections	116190	7094
<I/σ(I)>	14.24	1.01
Completeness [%]	89.4	54.62
Redundancy	6.5	4.3
CC(1/2)	0.998	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291.15	Crystal was obtained under aerobic condition using a crystallisation reservoir containing 27.5 % (v/v) polyethylene glycol 400, 100 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) pH 7.5, 250 mM MgCl2, 200 mM NaCl and 20 mM 2-oxoglutarate. The protein sample was in 25 mM Tris-HCl pH 7.6, 10% glycerol and 2 mM DTT at a protein concentration of 25 mg ml-1.