4KL8
High-resolution 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 BM30A |
| Synchrotron site | ESRF |
| Beamline | BM30A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-09-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9780 |
| 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 - 1.520 |
| R-factor | 0.12429 |
| Rwork | 0.122 |
| R-free | 0.17109 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cc1 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.343 |
| 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 | 1.600 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Number of reflections | 226689 | |
| <I/σ(I)> | 11.3 | 2.1 |
| Completeness [%] | 91.3 | 66.9 |
| Redundancy | 4.2 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 22-27% PEG 4000, 0.2M CaCl2, 0.1M Tris/HCl, under air, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
