4KO3
Low X-ray dose structure of anaerobically purified Dm. baculatum [NiFeSe]-hydrogenase after crystallization under air
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1399 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 106.200, 108.720, 136.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.700 |
| R-factor | 0.16573 |
| Rwork | 0.164 |
| R-free | 0.20071 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kl8 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.252 |
| 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 | 1.800 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 171915 | |
| <I/σ(I)> | 6.3 | 0.65 |
| Completeness [%] | 99.1 | 94.1 |
| Redundancy | 6.5 | 3.4 |
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 |
