6Z9O
Structure of [NiFeSe] hydrogenase G491S variant from Desulfovibrio vulgaris Hildenborough pressurized with Oxygen gas - structure G491A-O2-ld
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 106.096, 63.503, 109.942 |
| Unit cell angles | 90.00, 104.74, 90.00 |
Refinement procedure
| Resolution | 50.980 - 1.530 |
| R-factor | 0.1621 |
| Rwork | 0.161 |
| R-free | 0.18460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jsk |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.093 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.980 | 1.670 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.077 | 0.728 |
| Rpim | 0.059 | 0.503 |
| Number of reflections | 137666 | 4020 |
| <I/σ(I)> | 7.6 | 1.4 |
| Completeness [%] | 75.7 | 17 |
| Redundancy | 2.5 | |
| CC(1/2) | 0.992 | 0.502 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.6 | 293 | 20% PEG 1500 (w/v) and 0.1 mM Tris-HCl pH 7.6 |
