4KN9
High-resolution 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 ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-02 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9465 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 106.260, 108.730, 136.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.400 |
R-factor | 0.12906 |
Rwork | 0.127 |
R-free | 0.16804 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kl8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.317 |
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 | 1.480 |
High resolution limit [Å] | 1.400 | 1.400 |
Number of reflections | 282740 | |
<I/σ(I)> | 8.3 | 0.87 |
Completeness [%] | 91.5 | 60.5 |
Redundancy | 4 | 2.9 |
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 |