4Y2R
Structure of soluble epoxide hydrolase in complex with 2-(piperazin-1-yl)nicotinonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2007-05-31 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 92.289, 92.289, 244.068 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 75.960 - 2.450 |
| R-factor | 0.19623 |
| Rwork | 0.193 |
| R-free | 0.24970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s8o |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.934 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.960 | 2.540 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 23592 | |
| <I/σ(I)> | 19.2 | 3.8 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.9 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | Potassium phosphate, Ammonium dihydrogen phosphate, PEG3350 |
