3M2U
Structural Insight into Methyl-Coenzyme M Reductase Chemistry using Coenzyme B Analogues
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 14-BM-C |
| Synchrotron site | APS |
| Beamline | 14-BM-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.90020 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.016, 118.260, 122.387 |
| Unit cell angles | 90.00, 91.84, 90.00 |
Refinement procedure
| Resolution | 19.890 - 1.400 |
| R-factor | 0.13163 |
| Rwork | 0.130 |
| R-free | 0.15530 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.033 |
| RMSD bond angle | 2.625 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.5.0072) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.073 | 0.447 |
| Number of reflections | 446253 | |
| <I/σ(I)> | 20.389 | 4.029 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.4 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 282 | PEG 400, magnesium acetate, vapor diffusion, sitting drop, temperature 282K |
