8AGP
Halogenated product of limonene epoxide turnover by epoxide hydrolase from metagenomic source ch65
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-09-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.830, 46.110, 93.000 |
Unit cell angles | 90.00, 98.41, 90.00 |
Refinement procedure
Resolution | 51.263 - 1.490 |
Rwork | 0.178 |
R-free | 0.21560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ng7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.655 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.263 | 1.520 |
High resolution limit [Å] | 1.490 | 1.490 |
Number of reflections | 93810 | 4644 |
<I/σ(I)> | 8.8 | |
Completeness [%] | 99.1 | |
Redundancy | 3.2 | |
CC(1/2) | 0.998 | 0.366 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 291 | Morpheus crystallisation kit condition C1; 40% v/v PEG 500* MME; 20% w/v PEG 20000. The crystal was incubated with 1mM mixture of cis (1R,2S,4R) and trans (1S,2R,4R) isomers of (+)-limonene oxide for 1 hour 20 mins to produce a halogenated product in the active site. |