5A4M
Mechanism of Hydrogen activation by NiFe-hydrogenases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.671, 97.162, 182.911 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 91.620 - 1.700 |
| R-factor | 0.13564 |
| Rwork | 0.134 |
| R-free | 0.16235 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3usc |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.256 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.900 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.100 | 1.040 |
| Number of reflections | 181455 | |
| <I/σ(I)> | 9.8 | 1.6 |
| Completeness [%] | 99.1 | 98.2 |
| Redundancy | 5.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | 0.2 M NA/K TARTRATE, 20% (W/V) PEG 3350, pH 7.2 |
