3ZE6
3D structure of the Ni-Fe-Se hydrogenase from D. vulgaris Hildenborough in the as-isolated oxidized state at 1.50 Angstroms
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-18 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.170, 97.350, 102.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.512 - 1.500 |
R-factor | 0.1359 |
Rwork | 0.135 |
R-free | 0.15430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wpn |
RMSD bond length | 0.012 |
RMSD bond angle | 1.476 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.500 | 1.540 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.090 | 0.590 |
Number of reflections | 114933 | |
<I/σ(I)> | 17.5 | 3 |
Completeness [%] | 98.6 | 88.5 |
Redundancy | 7.2 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | CRYSTALS WERE GROWN BY THE SITTING DROP VAPOR DIFFUSION METHOD, BY MIXING 1.5 UL OF RESERVOIR SOLUTION CONTAINING 20% POLYETHYLENE GLYCOL (PEG) 1500, 0.1 M TRIS-HCL, PH 8.5 AND AN EQUAL VOLUME OF A SOLUTION COMPOSED OF 10 MG/ML OF PROTEIN IN 10 MM TRIS-HCL BUFFER AT PH 7.6. |