5A4I
The mechanism of Hydrogen activation by NiFE-hydrogenases
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-25 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 93.780, 97.580, 182.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.190 - 1.230 |
| R-factor | 0.12507 |
| Rwork | 0.124 |
| R-free | 0.14689 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3usc |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.895 |
| 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] | 32.530 | 1.260 |
| High resolution limit [Å] | 1.230 | 1.230 |
| Rmerge | 0.120 | |
| Number of reflections | 468877 | |
| <I/σ(I)> | 15.2 | 1.3 |
| Completeness [%] | 97.4 | 94.9 |
| Redundancy | 13.4 | 13.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 100 MM BIS TRIS PH 5.9, 22% (W/V) PEG 3350, 200 MM LISO4, 150 MM NACL, 1 MM TCEP, 0.02 % DDM |
