4HM5
Naphthalene 1,2-Dioxygenase bound to indene
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 | 139.982, 139.982, 208.209 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 15.998 - 1.500 |
R-factor | 0.1628 |
Rwork | 0.161 |
R-free | 0.20450 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.174 |
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] | 16.000 | 16.000 | 1.550 |
High resolution limit [Å] | 1.500 | 3.220 | 1.500 |
Rmerge | 0.068 | 0.032 | 0.516 |
Total number of observations | 70767 | 38618 | |
Number of reflections | 110048 | ||
<I/σ(I)> | 12.2 | 38.2 | 2.3 |
Completeness [%] | 88.3 | 80.6 | 91.9 |
Redundancy | 5.7 | 6.77 | 3.39 |
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 |