5D51
Krypton derivatization of an O2-tolerant membrane-bound [NiFe] hydrogenase reveals a hydrophobic gas tunnel network
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-19 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 73.387, 95.574, 119.752 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.790 - 1.470 |
| R-factor | 0.13383 |
| Rwork | 0.133 |
| R-free | 0.15046 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rgw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.260 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.790 | 1.550 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.073 | 0.796 |
| Number of reflections | 142125 | |
| <I/σ(I)> | 12.2 | 2.3 |
| Completeness [%] | 99.2 | 98.3 |
| Redundancy | 6.8 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% - 30% PEG3350, 0.1M Bis-Tris pH 5.5 - 6.5 |
