8P3L
The structure of thiocyanate dehydrogenase mutant form with Thr 169 replaced by Ala from Thioalkalivibrio paradoxus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | KURCHATOV SNC BEAMLINE K4.4 |
Synchrotron site | KURCHATOV SNC |
Beamline | K4.4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-12-03 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.793120 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 90.810, 162.240, 90.760 |
Unit cell angles | 90.00, 119.74, 90.00 |
Refinement procedure
Resolution | 81.120 - 1.800 |
R-factor | 0.18986 |
Rwork | 0.186 |
R-free | 0.25409 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 3.001 |
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] | 81.120 | 81.120 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.252 | 0.073 | 1.187 |
Rmeas | 0.273 | 0.079 | 1.290 |
Number of reflections | 208077 | 2404 | 14719 |
<I/σ(I)> | 6.57 | ||
Completeness [%] | 98.8 | ||
Redundancy | 6.7 | ||
CC(1/2) | 0.987 | 0.997 | 0.720 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 288 | 0.2 M (NH4)2SO4, 0.1 M Bis-Tris, pH5.5, 25% PEG 3350 |