4HJL
Naphthalene 1,2-Dioxygenase bound to 1-chloronaphthalene
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-07-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.000 |
Spacegroup name | H 3 2 |
Unit cell lengths | 139.957, 139.957, 208.417 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.740 - 1.500 |
R-factor | 0.1476 |
Rwork | 0.146 |
R-free | 0.17730 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.189 |
Data reduction software | d*TREK (9.4LDz) |
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] | 44.740 | 3.230 | 1.550 |
High resolution limit [Å] | 1.500 | 2.560 | 1.500 |
Rmerge | 0.066 | 0.048 | 0.368 |
Total number of observations | 93209 | 84652 | |
Number of reflections | 124836 | ||
<I/σ(I)> | 11.9 | 20.7 | 3.7 |
Completeness [%] | 99.9 | 100 | 99.6 |
Redundancy | 7.07 | 7.38 | 6.83 |
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 |