6EHS
E. coli Hydrogenase-2 chemically reduced structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 99.885, 100.065, 168.801 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 86.080 - 1.500 |
| R-factor | 0.12629 |
| Rwork | 0.124 |
| R-free | 0.16330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ehq |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.633 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 99.890 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.108 | 1.450 |
| Rpim | 0.056 | 0.800 |
| Number of reflections | 269411 | 12174 |
| <I/σ(I)> | 11.2 | 1.4 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 8.9 | 8.4 |
| CC(1/2) | 0.998 | 0.554 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 100 mM Bis-tris pH 5.5 200 mM MgCl2 18-22% PEG 3350 |
