9HPX
[FeFe]-hydrogenase from D. desulfuricans with synthetic active site containing only one cyanide ligand.
This is a non-PDB format compatible entry.
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 | 2022-05-13 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.81 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.666, 87.652, 89.589 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.790 - 0.960 |
| R-factor | 0.128 |
| Rwork | 0.127 |
| R-free | 0.14370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.194 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.500 | 0.980 |
| High resolution limit [Å] | 0.960 | 0.960 |
| Rmerge | 0.130 | 2.900 |
| Rpim | 0.026 | 0.506 |
| Number of reflections | 238024 | 11671 |
| <I/σ(I)> | 13.4 | 0.6 |
| Completeness [%] | 99.5 | 99.1 |
| Redundancy | 26.4 | 21.4 |
| CC(1/2) | 1.000 | 0.506 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 296 | 0.9 M LiCl 0.1 M Sodium Acetate 26-32% PEG 6000 |
