9ERR
Hydrogenase-2 Ni-SCO state
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 | 2021-11-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.7749 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 100.185, 99.755, 168.561 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.500 - 1.400 |
| Rwork | 0.161 |
| R-free | 0.18090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.635 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | REFMAC (5.8.0419) |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.500 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.260 | 2.690 |
| Rpim | 0.076 | 0.770 |
| Number of reflections | 330212 | 16168 |
| <I/σ(I)> | 6.6 | 0.9 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 13.7 | 14 |
| CC(1/2) | 0.991 | 0.438 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 296 | 100mM bistris pH 6 200 mM MgCl2 18-20% PEG 3350 |
