3ANS
Human soluble epoxide hydrolase in complex with a synthetic inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL41XU |
Synchrotron site | SPring-8 |
Beamline | BL41XU |
Detector technology | CCD |
Collection date | 2008-07-17 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 129.630, 80.350, 88.690 |
Unit cell angles | 90.00, 126.20, 90.00 |
Refinement procedure
Resolution | 31.210 - 1.980 |
R-factor | 0.2206 |
Rwork | 0.219 |
R-free | 0.25960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1vj5 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.242 |
Data reduction software | CrystalClear |
Data scaling software | d*TREK (8.0SSI) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.180 | 40.180 | 2.050 |
High resolution limit [Å] | 1.980 | 4.260 | 1.980 |
Rmerge | 0.045 | 0.034 | 0.147 |
Total number of observations | 17710 | 18952 | |
Number of reflections | 50573 | ||
<I/σ(I)> | 16.8 | 36.7 | 5.8 |
Completeness [%] | 98.7 | 92.9 | 98.8 |
Redundancy | 3.77 | 3.53 | 3.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 277 | 20%(w/v) PEG 8000, 200mM sodium iodide, pH 7.3, vapor diffusion, sitting drop, temperature 277K |