4KA0
Crystal structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus (target NYSGRC-011676), space group P21221
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9793 |
Spacegroup name | P 21 2 21 |
Unit cell lengths | 71.040, 90.510, 96.630 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.660 - 2.100 |
R-factor | 0.2083 |
Rwork | 0.205 |
R-free | 0.26970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2lja |
RMSD bond length | 0.016 |
RMSD bond angle | 1.714 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | AMoRE |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.510 | 42.623 | 2.210 |
High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
Rmerge | 0.084 | 0.035 | 0.565 |
Total number of observations | 9198 | 41078 | |
Number of reflections | 37055 | ||
<I/σ(I)> | 14.3 | 15.8 | 1.4 |
Completeness [%] | 99.9 | 98.5 | 99.8 |
Redundancy | 7.7 | 7.1 | 7.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | Protein (10 mM Hepes, pH 7.8, 150 mM NaCl, 10% glycerol); Reservoir (2000 mM Ammonium sulfate, 100 mM Sodium citrate/ Citric acid pH 5.5; Cryoprotection (20% glycerol), Vapor Diffusion, Sitting Drop, temperature 298K |