4CBQ
Crystal structure of the thioredoxin reductase from Entamoeba histolytica with auranofin Au(I) bound to Cys286
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2011-10-29 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.622, 91.625, 103.682 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 68.750 - 1.940 |
R-factor | 0.17069 |
Rwork | 0.168 |
R-free | 0.21850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4a65 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.942 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 103.680 | 2.040 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.070 | 0.700 |
Number of reflections | 46526 | |
<I/σ(I)> | 9.2 | 1.6 |
Completeness [%] | 99.1 | 97.1 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 0.2 M LITHIUM SULPHATE, 100 MM TRIS, PH 8.5; 25% PEG 3350, 3 MM AURANOFIN |