5ADU
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 | 2015-07-04 |
| Detector | DECTRIS PILATUS 2M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 94.855, 98.979, 185.207 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.780 - 1.100 |
| R-factor | 0.12693 |
| Rwork | 0.126 |
| R-free | 0.14238 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3usc |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.866 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.500 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.160 | 1.500 |
| Number of reflections | 665775 | |
| <I/σ(I)> | 10.5 | 1.7 |
| Completeness [%] | 95.5 | 92.1 |
| Redundancy | 12.8 | 12.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 100 MM BIS-TRIS PH 6.0, 21 % PEG 3350, 200 MM LISO4, 150 MM NACL |
