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 |