3DAF
The crystal structure of [Fe]-hydrogenase holoenzyme (HMD) from METHANOCALDOCOCCUS JANNASCHII cocrystallized with cyanide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-02-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.99198 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 97.140, 97.140, 166.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.750 |
| R-factor | 0.1883 |
| Rwork | 0.187 |
| R-free | 0.22154 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2boj |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.722 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | EPMR |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.800 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.065 | 0.490 |
| Number of reflections | 36729 | |
| <I/σ(I)> | 18.3 | 4 |
| Completeness [%] | 0.9 | 73.1 |
| Redundancy | 6.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 283 | 50% MPD, 0.1M TRIS/HCL, 20mM NH4H2PO4, cyanide, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 283K |
