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 |