8YU5
The structure of non-activated thiocyanate dehydrogenase mutant with the H447Q substitution from Pelomicrobium methylotrophicum (pmTcDH H447Q)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17UM |
Synchrotron site | SSRF |
Beamline | BL17UM |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-07-08 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.770, 96.440, 147.670 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.880 - 1.450 |
R-factor | 0.15074 |
Rwork | 0.150 |
R-free | 0.17314 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 2.018 |
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 | 1.500 |
High resolution limit [Å] | 1.450 | 10.000 | 1.450 |
Rmerge | 0.061 | 0.028 | 0.560 |
Rmeas | 0.066 | 0.030 | 0.609 |
Number of reflections | 164827 | 596 | 15522 |
<I/σ(I)> | 19.01 | ||
Completeness [%] | 97.6 | ||
Redundancy | 6.7 | ||
CC(1/2) | 0.999 | 0.999 | 0.865 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 288 | 0.1M HEPES, pH 7.5, 20% PEG 8000, 8% Ethylene glycol |