4JJG
Crystal structure of FE-hydrogenase from methanothermobacter marburgensis in complex with toluenesulfonylmethylisocyanide
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 | 2010-11-26 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | H 3 |
| Unit cell lengths | 141.880, 141.880, 95.480 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.500 |
| R-factor | 0.18703 |
| Rwork | 0.184 |
| R-free | 0.24495 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dag |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.038 |
| 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 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 24511 | |
| <I/σ(I)> | 20.9 | 8.1 |
| Completeness [%] | 98.8 | 98 |
| Redundancy | 2.93 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 281 | 0.5 mM toluenesulfonylmethylisocyanide, 0.1 M Tris, 0.02 M MgCl2, 25%(v/v) pentaerythritol propoxylate 426, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 281K |
