3DQY
Crystal structure of Toluene 2,3-Dioxygenase Ferredoxin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-04-24 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.9340 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 30.544, 52.090, 30.948 |
Unit cell angles | 90.00, 113.67, 90.00 |
Refinement procedure
Resolution | 28.398 - 1.200 |
R-factor | 0.18413 |
Rwork | 0.183 |
R-free | 0.19488 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fqt |
RMSD bond length | 0.009 |
RMSD bond angle | 1.596 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.1.20) |
Phasing software | AMoRE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.344 | 27.970 | 1.260 |
High resolution limit [Å] | 1.200 | 3.790 | 1.200 |
Rmerge | 0.080 | 0.065 | 0.328 |
Total number of observations | 5279 | 11674 | |
Number of reflections | 27254 | ||
<I/σ(I)> | 3.7 | 9 | 2.1 |
Completeness [%] | 98.2 | 96.4 | 96.8 |
Redundancy | 3.4 | 6.1 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 286 | 38% (w/v) PEG 8000, 0.1 M MES, pH 6.1, VAPOR DIFFUSION, HANGING DROP, temperature 286K |