2HMO
Crystal Structure of Naphthalene 1,2-Dioxygenase Bound to 3-Nitrotoluene.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-11-03 |
Detector | NOIR-1 |
Wavelength(s) | 1.04021 |
Spacegroup name | H 3 2 |
Unit cell lengths | 140.211, 140.211, 208.271 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 15.950 - 1.600 |
R-factor | 0.162 |
Rwork | 0.161 |
R-free | 0.19700 |
Structure solution method | RIGID BODY REFINEMENT |
Starting model (for MR) | 1o7h |
RMSD bond length | 0.011 |
RMSD bond angle | 1.377 |
Data reduction software | d*TREK |
Data scaling software | d*TREK (9.1L) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.950 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.100 | 0.430 |
Total number of observations | 25950 | |
Number of reflections | 102411 | |
<I/σ(I)> | 11.8 | 2.1 |
Completeness [%] | 99.2 | 96.6 |
Redundancy | 7.07 | 2.62 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 279.15 | 1.9-2.2 M Ammonium Sulfate, 4-6% Dioxane, 0.1 M MES, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 279.15K |