2H71
Crystal Structure of Thioredoxin Mutant D47E 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 | 102.949, 102.949, 41.835 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.000 - 2.200 |
R-factor | 0.23 |
Rwork | 0.223 |
R-free | 0.29100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2TRX_A |
RMSD bond length | 0.013 |
RMSD bond angle | 1.573 |
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 | 2.240 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.056 | 0.044 |
Number of reflections | 13367 | |
<I/σ(I)> | 28.8 | 3.55 |
Completeness [%] | 98.9 | 97.1 |
Redundancy | 7.3 | 6.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 3.5 | 277 | 60% (v/v) MPD, Ac2Cu 1 mM, Hepes 15 mM pH 7.0, Counterdiffusion, temperature 277K, pH 3.50 |