3DAF
The crystal structure of [Fe]-hydrogenase holoenzyme (HMD) from METHANOCALDOCOCCUS JANNASCHII cocrystallized with cyanide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-02-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.99198 |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 97.140, 97.140, 166.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.750 |
R-factor | 0.1883 |
Rwork | 0.187 |
R-free | 0.22154 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2boj |
RMSD bond length | 0.017 |
RMSD bond angle | 1.722 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | EPMR |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.800 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.065 | 0.490 |
Number of reflections | 36729 | |
<I/σ(I)> | 18.3 | 4 |
Completeness [%] | 0.9 | 73.1 |
Redundancy | 6.1 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 283 | 50% MPD, 0.1M TRIS/HCL, 20mM NH4H2PO4, cyanide, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 283K |