4JQL
Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.978 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.370, 44.490, 53.920 |
| Unit cell angles | 90.00, 114.80, 90.00 |
Refinement procedure
| Resolution | 32.922 - 1.720 |
| R-factor | 0.1693 |
| Rwork | 0.168 |
| R-free | 0.19600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.107 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASES |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 32.922 |
| High resolution limit [Å] | 1.720 |
| Number of reflections | 24793 |
| Completeness [%] | 99.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 277 | 0.1 M Tris HCl, 0.2 M MgCl2, 30% PEG4000, pH 8.5, VAPOR DIFFUSION, temperature 277K |
