4XDC
Active semisynthetic [FeFe]-hydrogenase CpI with aza-dithiolato-bridged [2Fe] cofactor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-10-18 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.92044 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.340, 73.650, 103.880 |
| Unit cell angles | 90.00, 97.28, 90.00 |
Refinement procedure
| Resolution | 47.445 - 1.630 |
| R-factor | 0.1515 |
| Rwork | 0.150 |
| R-free | 0.17560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3c8y |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.279 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.370 | 1.670 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Rmerge | 0.087 | 1.090 |
| Number of reflections | 170277 | |
| <I/σ(I)> | 20.6 | 2.21 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 21.9 | 10.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 298 | PEG3000, MgCl |
