4HM8
Naphthalene 1,2-Dioxygenase bound to thioanisole
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 | 140.236, 140.236, 208.290 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 14.988 - 1.300 |
R-factor | 0.1707 |
Rwork | 0.170 |
R-free | 0.19360 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.173 |
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] | 14.990 | 14.990 | 1.350 |
High resolution limit [Å] | 1.300 | 2.800 | 1.300 |
Rmerge | 0.083 | 0.035 | 0.529 |
Total number of observations | 85224 | 45699 | |
Number of reflections | 190595 | ||
<I/σ(I)> | 8.1 | 25.6 | 1.6 |
Completeness [%] | 99.4 | 99.3 | 95.6 |
Redundancy | 3.99 | 4.32 | 2.51 |
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 |