3WX7
Crystal structure of COD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-06 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.819, 104.106, 140.378 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.806 - 1.349 |
R-factor | 0.175 |
Rwork | 0.174 |
R-free | 0.19760 |
Structure solution method | SAD |
RMSD bond length | 0.006 |
RMSD bond angle | 1.082 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | SOLVE |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.370 |
High resolution limit [Å] | 1.349 | 3.660 | 1.350 |
Rmerge | 0.049 | 0.031 | 0.211 |
Number of reflections | 195977 | ||
<I/σ(I)> | 17.8 | ||
Completeness [%] | 98.5 | 98.4 | 89.5 |
Redundancy | 5.5 | 6.9 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.1M Tris-HCl, 10% PEG8K, 0.2M MgCl2, pH 7.0, vapor diffusion, hanging drop, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.1M Tris-HCl, 10% PEG8K, 0.2M MgCl2, pH 7.0, vapor diffusion, hanging drop, temperature 298K |