5JPU
Structure of limonene epoxide hydrolase mutant - H-2-H5 complex with (S,S)-cyclohexane-1,2-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-10-06 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97916 |
| Spacegroup name | P 41 |
| Unit cell lengths | 65.539, 65.539, 72.857 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.363 - 1.500 |
| R-factor | 0.2288 |
| Rwork | 0.228 |
| R-free | 0.24630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nu3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.196 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 49387 | |
| <I/σ(I)> | 35.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 14.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | 0.1 M HEPES (pH 7.5), 2% v/v Polyethylene glycol 400, 2.0 M ammonium sulfate |
