8AGS
Cyclohexane epoxide soak of epoxide hydrolase from metagenomic source ch65 resulting in halogenated compound in the active site
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-08-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 69.210, 46.190, 92.140 |
| Unit cell angles | 90.00, 98.00, 90.00 |
Refinement procedure
| Resolution | 45.663 - 1.610 |
| Rwork | 0.180 |
| R-free | 0.22260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ng7 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.727 |
| 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] | 46.190 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Number of reflections | 73190 | 3660 |
| <I/σ(I)> | 12.2 | |
| Completeness [%] | 97.5 | |
| Redundancy | 3.2 | |
| CC(1/2) | 0.999 | 0.430 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 291 | Morpheus crystallisation kit C1; 40% v/v PEG 500* MME; 20% w/v PEG 20000, thecrystal was soaked with cyclohexane epoxide substrate at pH 6.5 for 2 hours to produce halogenated product. |
