4URH
High-resolution structure of partially oxidized D. fructosovorans NiFe-hydrogenase
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 | CCD |
| Collection date | 2011-05-08 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.530, 99.820, 182.420 |
| Unit cell angles | 90.00, 92.46, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.440 |
| R-factor | 0.14381 |
| Rwork | 0.142 |
| R-free | 0.18526 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yqw |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.353 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.800 | 1.530 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.062 | 0.692 |
| Number of reflections | 400635 | |
| <I/σ(I)> | 9.39 | 1.29 |
| Completeness [%] | 99.3 | 97.6 |
| Redundancy | 3.67 | 3.42 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 298 | VAPOR DIFFUSION, GLOVE BOX, 298K, PEG6000, MES, HEPES, DTT, DITHIONITE, PH 6.1 |
