5ZSX
Catechol 2,3-dioxygenase with 3-fluorocatechol from Diaphorobacter sp DS2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-03-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0053 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 102.281, 102.281, 113.851 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.889 - 2.200 |
R-factor | 0.1892 |
Rwork | 0.187 |
R-free | 0.23620 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.2) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.890 | 47.890 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.060 | 0.021 | 1.042 |
Rmeas | 0.063 | 0.022 | 1.087 |
Rpim | 0.017 | 0.007 | 0.306 |
Total number of observations | 234220 | ||
Number of reflections | 18464 | 327 | 1566 |
<I/σ(I)> | 32.5 | ||
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 12.7 | 10.1 | 12.6 |
CC(1/2) | 1.000 | 1.000 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291.4 | 30% v/v PEG, 0.1M HEPES salt pH 7.5, 0.2M Magnesium chloride |