4JZG
Crystal structure of a single cambialistic SOD2 occupied by Manganese ion from Clostridium difficile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-17 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 80.593, 80.593, 249.509 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.594 - 2.321 |
R-factor | 0.1644 |
Rwork | 0.163 |
R-free | 0.18800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tjt |
RMSD bond length | 0.007 |
RMSD bond angle | 0.967 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.360 |
High resolution limit [Å] | 2.200 | 2.320 |
Rmerge | 0.094 | 0.346 |
Number of reflections | 24823 | |
<I/σ(I)> | 35.3 | 11.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 20.9 | 18 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 289 | 0.2M Sodium citrate tribasic dehydrate, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K |