4JJF
Crystal structure of FE-hydrogenase from methanothermobacter marburgensis in complex with 2-naphthylisocyanide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-03-25 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 141.180, 141.180, 96.460 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.200 |
| R-factor | 0.17347 |
| Rwork | 0.171 |
| R-free | 0.22260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f46 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.026 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0095) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.057 | 0.456 |
| Number of reflections | 41275 | |
| <I/σ(I)> | 12.69 | 2.82 |
| Completeness [%] | 98.6 | 99 |
| Redundancy | 2.87 | 2.77 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 281 | 0.5mM toluenesulfonylmethylisocyanide, 0.1 M Tris, 0.02 M MgCl2, 30%(v/v) pentaerythritol propoxylate 426, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 281K |
