4KO1
High X-ray dose structure of H2-activated anaerobically purified Dm. baculatum [NiFeSe]-hydrogenase after crystallization under air
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9500 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 106.230, 108.910, 136.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.550 |
| R-factor | 0.14914 |
| Rwork | 0.147 |
| R-free | 0.18389 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kl8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.263 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.640 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 206663 | |
| <I/σ(I)> | 10.7 | 1.03 |
| Completeness [%] | 90.5 | 61.1 |
| Redundancy | 3.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 25% PEG 4000, 0.2M CaCl2, 0.1M Tris/HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
