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 |