8CCI
Crystal structure of Mycobacterium smegmatis thioredoxin reductase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 67.790, 67.790, 155.110 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.810 - 1.560 |
R-factor | 0.2103 |
Rwork | 0.209 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5uth |
RMSD bond length | 0.007 |
RMSD bond angle | 0.918 |
Data reduction software | XDS (XDSAPP 3.1.5) |
Data scaling software | XSCALE (XDSAPP 3.1.5) |
Phasing software | PHASER (1.20.1_4487) |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.810 | 1.616 |
High resolution limit [Å] | 1.560 | 1.560 |
Number of reflections | 59648 | 5883 |
<I/σ(I)> | 12.01 | 0.51 |
Completeness [%] | 99.7 | |
Redundancy | 9.8 | |
CC(1/2) | 0.990 | 0.500 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293.15 | 2.16 M Sodium malonate dibasic monohydrate, 10% glycerol , soaked with 5% DMSO |