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 |
