5JSU
The 3D structure of the U489C variant of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough in the oxidized state at 1.40 Angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9701 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.204, 62.655, 109.841 |
| Unit cell angles | 90.00, 104.97, 90.00 |
Refinement procedure
| Resolution | 45.362 - 1.400 |
| R-factor | 0.112 |
| Rwork | 0.110 |
| R-free | 0.14140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ze9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.186 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.2) |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.400 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.082 | 0.723 |
| Number of reflections | 136125 | |
| <I/σ(I)> | 11.6 | 2 |
| Completeness [%] | 99.4 | 88.4 |
| Redundancy | 4 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | 20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6 |
