2H72
Crystal Structure of Thioredoxin mutant E85D in Hexagonal (p61) Space Group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM16 |
| Synchrotron site | ESRF |
| Beamline | BM16 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-02-02 |
| Detector | MAR CCD 165 mm |
| Spacegroup name | P 61 |
| Unit cell lengths | 103.507, 103.507, 41.396 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.250 |
| R-factor | 0.227 |
| Rwork | 0.225 |
| R-free | 0.26800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2trx |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.518 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (refmac_5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.059 | 0.352 |
| Number of reflections | 12290 | |
| <I/σ(I)> | 25.82 | 3.69 |
| Completeness [%] | 99.0 | 95.5 |
| Redundancy | 7.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 3.5 | 277 | 60% (v/v) MPD, Hepes 15 mM pH 7.0, 1 mM Ac2Cu, Counter-diffusion, temperature 277K, pH 3.50 |
