8Q9X
The structure of thiocyanate dehydrogenase from Pelomicrobium methylotrophicum with molecular oxygen at 1.05 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.7 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.840, 96.570, 147.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.930 - 1.050 |
R-factor | 0.10933 |
Rwork | 0.108 |
R-free | 0.12583 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.865 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.100 |
High resolution limit [Å] | 1.050 | 10.000 | 1.050 |
Rmerge | 0.059 | 0.032 | 0.808 |
Rmeas | 0.064 | 0.036 | 0.875 |
Number of reflections | 441007 | 601 | 56997 |
<I/σ(I)> | 14.21 | ||
Completeness [%] | 99.9 | ||
Redundancy | 6.8 | ||
CC(1/2) | 0.999 | 0.999 | 0.775 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 288 | 0.2 M sodium formate, 20% PEG 3350 |