5BYR
Semisynthetic [FeFe]-hydrogenase CpI with propane-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 | 2014-07-17 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.470, 72.070, 102.710 |
| Unit cell angles | 90.00, 100.86, 90.00 |
Refinement procedure
| Resolution | 47.582 - 1.820 |
| R-factor | 0.1559 |
| Rwork | 0.155 |
| R-free | 0.19220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xdc |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.483 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.580 | 1.870 | |
| High resolution limit [Å] | 1.820 | 8.140 | 1.820 |
| Rmerge | 0.132 | 0.053 | 0.912 |
| Rmeas | 0.143 | 0.057 | 0.988 |
| Total number of observations | 760236 | ||
| Number of reflections | 112496 | 1327 | 8270 |
| <I/σ(I)> | 9.6 | 31.62 | 2.02 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 15% PEG 4000, 0.4 M MgCl,0.1 M MES, 25 % glycerol |
