5JSY
The 3D structure of the Ni-reconstituted U489C variant of [NiFeSe] hydrogenase from Desulfovibrio vulgaris Hildenborough at 1.04 Angstrom resolution
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 | 2014-02-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.324, 62.857, 110.823 |
| Unit cell angles | 90.00, 105.18, 90.00 |
Refinement procedure
| Resolution | 29.200 - 1.040 |
| R-factor | 0.1123 |
| Rwork | 0.112 |
| R-free | 0.12750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wpn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.412 |
| Data reduction software | XDS (November 11, 2013) |
| Data scaling software | XDS (November 11, 2013) |
| Phasing software | PHASER (2.5.5) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.200 | 1.060 |
| High resolution limit [Å] | 1.040 | 1.040 |
| Rmerge | 0.041 | 0.879 |
| Number of reflections | 326274 | |
| <I/σ(I)> | 16.1 | 1.6 |
| Completeness [%] | 96.9 | 87.9 |
| Redundancy | 2.9 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6 |
