3POT

Structural analysis of a Ni(III)-methyl species in methyl-coenzyme M reductase from Methanothermobacter marburgensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	80
Detector technology	CCD
Collection date	2009-06-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	81.886, 118.165, 122.388
Unit cell angles	90.00, 91.94, 90.00

Refinement procedure

Resolution	50.000 - 1.200
R-factor	0.13295
Rwork	0.132
R-free	0.15620
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDB ID: 3M2R but with all waters coenzymes and metal ions removed
RMSD bond length	0.020
RMSD bond angle	1.930
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.240
High resolution limit [Å]	1.200	1.200
Number of reflections	721334
<I/σ(I)>	19.5	3.7
Completeness [%]	100.0	100
Redundancy	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	100 mM Hepes-Na pH 7.5, 150 mM magnesium acetate and 20% PEG 400., VAPOR DIFFUSION, SITTING DROP, temperature 294K