3DML
Crystal structure of the periplasmic thioredoxin SoxS from Paracoccus pantotrophus (reduced form)
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, Hamburg |
Beamline | X12 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-22 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.95369, 0.97833, 0.97838, 1.0332 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 80.909, 80.909, 33.212 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.710 - 1.900 |
R-factor | 0.15668 |
Rwork | 0.154 |
R-free | 0.20124 |
Structure solution method | MAD |
RMSD bond length | 0.012 |
RMSD bond angle | 1.512 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | Auto-Rickshaw |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.710 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.083 | 0.447 |
Number of reflections | 9998 | |
<I/σ(I)> | 30.87 | 6.36 |
Completeness [%] | 99.3 | 97.9 |
Redundancy | 6.3 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 291 | 0.1M citrate, 0.4M sodium phosphate, 0.4M potassium phosphate, 3% (w/v) glucose, pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 291K |