6TOV
Crystal Structure of Teicoplanin Aglycone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.7293 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 35.722, 13.113, 21.717 |
| Unit cell angles | 90.00, 123.34, 90.00 |
Refinement procedure
| Resolution | 18.143 - 0.767 |
| R-factor | 0.0972 |
| Rwork | 0.097 |
| R-free | 0.11430 |
| Structure solution method | AB INITIO PHASING |
| RMSD bond length | 0.041 |
| RMSD bond angle | 2.153 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | Sir2014 |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 18.143 | 18.140 | 0.790 |
| High resolution limit [Å] | 0.767 | 3.430 | 0.770 |
| Rmerge | 0.133 | 0.082 | 0.677 |
| Rmeas | 0.137 | 0.084 | 0.726 |
| Rpim | 0.034 | 0.021 | 0.256 |
| Total number of observations | 2014 | 1587 | |
| Number of reflections | 9030 | 133 | 209 |
| <I/σ(I)> | 12.8 | 35.9 | 2.4 |
| Completeness [%] | 88.0 | 99.5 | 28.9 |
| Redundancy | 14.9 | 15.1 | 7.6 |
| CC(1/2) | 0.998 | 0.997 | 0.797 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 293 | teicoplanine=10mg/ml sodium acetate 1.2M, sodium cacodylate 100mM |
