4TTN
Quasi-racemic structure of [G6A]kalata B1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P -1 |
| Unit cell lengths | 22.186, 25.923, 37.713 |
| Unit cell angles | 93.80, 106.59, 99.91 |
Refinement procedure
| Resolution | 25.345 - 1.251 |
| R-factor | 0.2133 |
| Rwork | 0.212 |
| R-free | 0.22940 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.302 |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.350 | 1.290 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.138 | |
| Number of reflections | 20418 | |
| <I/σ(I)> | 16.95 | 5.5 |
| Completeness [%] | 93.9 | 89.9 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 14% w/v (+/-)-2-methyl-2,4-pentanediol, 4% v/v 1,3-Propanediol |
