5A4F
The mechanism of Hydrogen Activation by NiFe-hydrogenases.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-03-05 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.757, 97.770, 183.288 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 91.640 - 1.250 |
| R-factor | 0.12894 |
| Rwork | 0.128 |
| R-free | 0.15664 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3usc |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.938 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.800 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.130 | 1.500 |
| Number of reflections | 460946 | |
| <I/σ(I)> | 11.6 | 1.4 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 12 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 100 MM BIS-TRIS PH 6.0, 22% (W/V) PEG 3350, 200 MM LISO4, 150 MM NACL, 1 MM TCEP, 0.02 % (W/V) DDM |
