5KJW
Crystal structure of Coleus blumei HCT in complex with 3-hydroxyacetophenone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.080, 56.390, 107.950 |
| Unit cell angles | 96.96, 90.00, 107.67 |
Refinement procedure
| Resolution | 53.537 - 1.900 |
| R-factor | 0.2197 |
| Rwork | 0.218 |
| R-free | 0.26380 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.722 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 53.540 |
| High resolution limit [Å] | 1.900 |
| Number of reflections | 95145 |
| <I/σ(I)> | 5.9 |
| Completeness [%] | 87.7 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277.15 | 0.1 M Bis-Tris:HCl, 25% PEG 3350, pH 7.5. A soaking drop was prepared with 10% (v/v) of 500 mM 3-hydroxyacetophenone, and 10% (v/v) of 100 mM p-coumaroyl CoA, in reservoir solution. |
