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 |