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 |
