4JNQ
Crystal structure of a thioredoxin reductase from Brucella melitensis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-03-10 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 44.790, 77.190, 104.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.180 - 1.800 |
R-factor | 0.1639 |
Rwork | 0.163 |
R-free | 0.18460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1cl0 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.483 |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.850 | |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.051 | 0.023 | 0.481 |
Number of reflections | 34271 | 444 | 2478 |
<I/σ(I)> | 24.46 | 55.75 | 4 |
Completeness [%] | 99.9 | 95.9 | 99.9 |
Redundancy | 7.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289 | BrmeA.00058.a.A1 PS01310 at 21.1 mg/mL with 2 mM ebselen against Morpheus screen condition G1: 10% PEG20000, 20% PEG550 MME, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate, 0.1 M MES/imidazole, pH 6.5, crystal tracking ID 241371g1, unique puck ID qoj501, VAPOR DIFFUSION, SITTING DROP, temperature 289K |