5JT1
The 3D structure of Ni-reconstituted U489C variant of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough in the oxidized state at 1.35 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-09-04 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.8726 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.778, 63.183, 110.664 |
| Unit cell angles | 90.00, 105.27, 90.00 |
Refinement procedure
| Resolution | 45.626 - 1.350 |
| R-factor | 0.1174 |
| Rwork | 0.116 |
| R-free | 0.14500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wpn |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.227 |
| Data reduction software | XDS (March 1, 2015) |
| Data scaling software | XDS (March 1, 2015) |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.600 | 1.370 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.096 | 1.177 |
| Number of reflections | 151830 | |
| <I/σ(I)> | 10 | 1.3 |
| Completeness [%] | 97.7 | 95.9 |
| Redundancy | 4.5 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 20% PEG 3350 and 0.2M sodium malonate |
