4HM6
Naphthalene 1,2-Dioxygenase bound to phenetole
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 | 2004-11-01 |
Detector | NOIR-1 |
Wavelength(s) | 1.04 |
Spacegroup name | H 3 2 |
Unit cell lengths | 139.827, 139.827, 208.205 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 15.982 - 1.499 |
R-factor | 0.154 |
Rwork | 0.152 |
R-free | 0.18820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.154 |
Data reduction software | d*TREK (9.2LDz) |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 15.980 | 15.980 | 1.550 |
High resolution limit [Å] | 1.500 | 3.220 | 1.500 |
Rmerge | 0.088 | 0.048 | 0.591 |
Total number of observations | 103332 | 54850 | |
Number of reflections | 122798 | ||
<I/σ(I)> | 10.5 | 29.2 | 2.8 |
Completeness [%] | 98.5 | 99.8 | 87.3 |
Redundancy | 7.59 | 7.97 | 5.07 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5 | 279.15 | 1.9-2.2 M AMMONIUM SULFATE, 4-6%, DIOXANE, 0.1 M MES, pH 5.0, VAPOR DIFFUSION, temperature 279.15K |
1 | VAPOR DIFFUSION | 5 | 279.15 | 1.9-2.2 M AMMONIUM SULFATE, 4-6%, DIOXANE, 0.1 M MES, pH 5.0, VAPOR DIFFUSION, temperature 279.15K |